<?xml version='1.0' encoding='UTF-8'?>
<OAI-PMH xmlns="http://www.openarchives.org/OAI/2.0/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/ http://www.openarchives.org/OAI/2.0/OAI-PMH.xsd">
  <responseDate>2026-07-21T09:42:52Z</responseDate>
  <request verb="ListRecords" metadataPrefix="oai_dc">https://materialscloud-archive-failover.cineca.it/oai2d</request>
  <ListRecords>
    <record>
      <header>
        <identifier>oai:materialscloud.org:1003</identifier>
        <datestamp>2021-08-31T13:34:35Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Lustemberg, Pablo G.</dc:contributor>
          <dc:creator>Pérez-Bailac, Patricia</dc:creator>
          <dc:creator>Lustemberg, Pablo G.</dc:creator>
          <dc:creator>Ganduglia-Pirovano, M. Verónica</dc:creator>
          <dc:date>2021-08-31</dc:date>
          <dc:description>To study the dependence of the relative stability of surface (VA) and subsurface (VB) oxygen vacancies with the crystal facet of CeO2, the reduced (100), (110) and (111) surfaces, with two different concentrations of vacancies, were investigated by means of density functional theory (DFT+U) calculations. The results show that the trend in the near-surface vacancy formation energies for comparable vacancy spacings, i.e. (110) &amp;lt; (100) &amp;lt; (111), does not follow that in the surface stability of the facets, i.e. (111) &amp;lt; (110) &amp;lt; (100). The results also revealed that the preference of vacancies for surface or subsurface sites, as well as the preferred location of the associated Ce3+ polarons, are facet and concentration dependent. At the higher vacancy concentration, the VA is more stable than the VB at the (110) facet whereas at the (111), it is the other way around, and at the (100) facet, both the VA and the VB have similar stability. The stability of the VA vacancies, compared to that of the VB, is accentuated as the concentration decreases. Nearest neighbor polarons to the vacant sites are only observed for the less densely packed (110) and (100) facets. These findings are rationalized in terms of the packing density of the facets, the lattice relaxation effects induced by vacancy formation and the localization of the excess charge, and the repulsive Ce3+ - Ce3+ interactions.</dc:description>
          <dc:format>text/markdown</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:format>application/gzip</dc:format>
          <dc:format>application/gzip</dc:format>
          <dc:format>application/gzip</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:ax-hy</dc:identifier>
          <dc:identifier>oai:materialscloud.org:1003</dc:identifier>
          <dc:identifier>mcid:2021.142</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.1088/1361-648X/ac238b</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:11-dt</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>cerium oxide surfaces</dc:subject>
          <dc:subject>facet-dependent stability</dc:subject>
          <dc:subject>oxygen vacancies</dc:subject>
          <dc:subject>lattice relaxations</dc:subject>
          <dc:subject>excess charge localization</dc:subject>
          <dc:title>Facet-dependent stability of near-surface oxygen vacancies and excess charge localization at CeO2 surfaces</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:1471</identifier>
        <datestamp>2022-09-27T11:45:23Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Rüßmann, Philipp</dc:contributor>
          <dc:contributor>Blügel, Stefan</dc:contributor>
          <dc:creator>Rüßmann, Philipp</dc:creator>
          <dc:creator>Blügel, Stefan</dc:creator>
          <dc:date>2022-09-27</dc:date>
          <dc:description>Interfacing a topological insulator (TI) with an s-wave superconductor (SC) is a promising material platform that offers the possibility to realize a topological superconductor through which Majorana-based topologically protected qubits can be engineered. In our computational study of the prototypical SC/TI interface between Nb and Bi₂Te₃, we identify the benefits and possible bottlenecks of this potential Majorana material platform. Bringing Nb in contact with the TI film induces charge doping from the SC to the TI, which shifts the Fermi level into the TI conduction band. For thick TI films, this results in band bending leading to the population of trivial TI quantum-well states at the interface. In the superconducting state, we uncover that the topological surface state experiences a sizable superconducting gap-opening at the SC/TI interface, which is furthermore robust against fluctuations of the Fermi energy. We also show that the trivial interface state is only marginally proximitized, potentially obstructing the realization of Majorana-based qubits in this material platform.
This dataset contains the data for the DFT-based calculations for interfaces between the s-wave superconductor Nb and the topological insulator Bi₂Te₃ which is discussed in the publication referenced below.</dc:description>
          <dc:format>text/markdown</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:format>application/zip</dc:format>
          <dc:format>application/octet-stream</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:et-g4</dc:identifier>
          <dc:identifier>oai:materialscloud.org:1471</dc:identifier>
          <dc:identifier>mcid:2022.123</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.48550/arXiv.2208.14289</dc:relation>
          <dc:relation>https://jukkr.fz-juelich.de/</dc:relation>
          <dc:relation>https://iffgit.fz-juelich.de/kkr/jukkr</dc:relation>
          <dc:relation>https://doi.org/10.5281/zenodo.3628251</dc:relation>
          <dc:relation>https://github.com/JuDFTteam/aiida-kkr</dc:relation>
          <dc:relation>https://renkulab.io/projects/new?data=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</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:14-ah</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>density-functional theory</dc:subject>
          <dc:subject>superconductivity</dc:subject>
          <dc:subject>Bogoliubov-de Gennes</dc:subject>
          <dc:subject>topological materials</dc:subject>
          <dc:subject>topological superconductor</dc:subject>
          <dc:title>Dataset of proximity induced superconductivity in a topological insulator</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:1062</identifier>
        <datestamp>2021-10-26T16:06:09Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Mak, Eleanor</dc:contributor>
          <dc:contributor>Yin, Binglun</dc:contributor>
          <dc:contributor>Curtin, William</dc:contributor>
          <dc:creator>Mak, Eleanor</dc:creator>
          <dc:creator>Yin, Binglun</dc:creator>
          <dc:creator>Curtin, William</dc:creator>
          <dc:date>2021-10-26</dc:date>
          <dc:description>A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient ductility at ambient temperatures. Multicomponent, single-phase, polycrystalline High Entropy Alloys (HEAs) have recently emerged as a new class of metal alloys, and some refractory bcc HEAs composed mainly of Nb, V, Ta, Cr, Mo, and/or W show excellent strength retention up to very high temperatures but low ductility at room temperature (RT). Here, it is postulated that the macroscopic ductility in bcc elements and alloys is determined by the intrinsic competition between brittle cleavage and ductile dislocation emission mechanisms at an atomistically sharp crack. The stress intensities K_Ic for cleavage and K_Ie for emission are evaluated within Linear Elastic Fracture Mechanics and validated by atomistic simulations on model alloys. A RT ductility criterion based on K_Ie/K_Ic for critical crack orientations is proposed based on the elemental metals and is then applied to HEAs. Agreement with experimental trends in ductility vs. composition across a range of existing HEAs is demonstrated. The analysis is then extended across large composition spaces of the Mo-Nb-Ta-V-W and Mo-Nb-Ti alloy families, identifying new compositions with the potential for RT ductility.</dc:description>
          <dc:format>application/gzip</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:s4-mm</dc:identifier>
          <dc:identifier>oai:materialscloud.org:1062</dc:identifier>
          <dc:identifier>mcid:2021.168</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.1016/j.jmps.2021.104389</dc:relation>
          <dc:relation>https://www.sciencedirect.com/science/article/pii/S0022509621000776</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:e0-re</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>fracture</dc:subject>
          <dc:subject>bcc</dc:subject>
          <dc:subject>high entropy alloys</dc:subject>
          <dc:subject>intrinsic ductility</dc:subject>
          <dc:subject>SNSF</dc:subject>
          <dc:title>A ductility criterion for bcc high entropy alloys</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:1743</identifier>
        <datestamp>2024-01-30T16:00:36Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Haddadi, Fatemeh</dc:contributor>
          <dc:contributor>Linscott, Edward</dc:contributor>
          <dc:contributor>Timrov, Iurii</dc:contributor>
          <dc:contributor>Marzari, Nicola</dc:contributor>
          <dc:contributor>Gibertini, Marco</dc:contributor>
          <dc:creator>Haddadi, Fatemeh</dc:creator>
          <dc:creator>Linscott, Edward</dc:creator>
          <dc:creator>Timrov, Iurii</dc:creator>
          <dc:creator>Marzari, Nicola</dc:creator>
          <dc:creator>Gibertini, Marco</dc:creator>
          <dc:date>2024-01-30</dc:date>
          <dc:description>Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PBEsol+U and its extensions PBEsol+U+V to investigate the electronic, structural, and vibrational properties of 2D antiferromagnetic FePS₃ and ferromagnetic CrI₃, and compare the monolayers with their bulk counterparts. Hubbard parameters (on-site U and inter-site V) are computed self-consistently using density-functional perturbation theory, thus avoiding any empirical assumptions. We show that for FePS₃ the Hubbard corrections are crucial in obtaining the experimentally observed insulating state with the correct crystal symmetry, providing also vibrational frequencies in good agreement with Raman experiments. While empirical U can lead to an unstable ground-state (i.e. imaginary phonons), the system remains stable through the self-consistent process of calculating Hubbard parameters. 
For ferromagnetic CrI₃, we discuss how a straightforward application of Hubbard corrections worsens the results and introduces a spurious separation between spin-majority and minority conduction bands. Promoting the Hubbard U to be a spin-resolved parameter — that is, applying different (first-principles) values to the spin-up and spin-down manifolds — recovers a more physical picture of the electronic bands and delivers the best comparison with experiments.</dc:description>
          <dc:format>application/gzip</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:ez-6k</dc:identifier>
          <dc:identifier>oai:materialscloud.org:1743</dc:identifier>
          <dc:identifier>mcid:2024.18</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.1103/PhysRevMaterials.8.014007</dc:relation>
          <dc:relation>https://doi.org/10.48550/arXiv.2306.06286</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:ce-bp</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>DFT</dc:subject>
          <dc:subject>DFT+U</dc:subject>
          <dc:subject>DFT+U+V</dc:subject>
          <dc:subject>first principles</dc:subject>
          <dc:subject>Hubbard</dc:subject>
          <dc:subject>2D materials</dc:subject>
          <dc:subject>2D magnets</dc:subject>
          <dc:subject>cscs</dc:subject>
          <dc:subject>MARVEL/DD3</dc:subject>
          <dc:subject>EPFL</dc:subject>
          <dc:subject>Quantum ESPRESSO</dc:subject>
          <dc:title>On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS₃ and CrI₃</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:7164k-av403</identifier>
        <datestamp>2026-05-17T02:46:59Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>HUANG, Shasha</dc:creator>
          <dc:creator>SU, Zhengxiong</dc:creator>
          <dc:creator>MA, Shihua</dc:creator>
          <dc:creator>XU, Baichuan</dc:creator>
          <dc:creator>FU, Haijun</dc:creator>
          <dc:creator>XIANG, Xuepeng</dc:creator>
          <dc:creator>LU, Wenyu</dc:creator>
          <dc:creator>YANG, Ailin</dc:creator>
          <dc:creator>LI, Zhongtao</dc:creator>
          <dc:creator>DUDAREV, Sergei L.</dc:creator>
          <dc:creator>LU, Chenyang</dc:creator>
          <dc:creator>WU, Zhenggang</dc:creator>
          <dc:creator>ZHAO, Shijun</dc:creator>
          <dc:date>2026-03-10</dc:date>
          <dc:description>&amp;lt;p dir="auto"&amp;gt;Advanced fission and fusion technologies require materials that withstand extreme conditions, relying on irradiation-tolerant structures to suppress defect evolution and mechanical degradation. This study introduces a novel approach to immobilize irradiation-induced defects by tuning local lattice distortion in concentrated solid solution alloys. Results demonstrate that higher distortion levels significantly reduce microstructural changes. The single-phase Ni80Mo20 alloy, with the highest recorded distortion (4.82% atomic size mismatch), exhibits frozen defect motion and negligible irradiation effects. This suggests engineering lattice distortion as a straightforward method for designing irradiation-resistant metallic alloys.&amp;lt;/p&amp;gt;
&amp;lt;p dir="auto"&amp;gt;This dataset provides the initial and final atomic structures from molecular dynamics simulations of single vacancy and single interstitial diffusion in Ni, NiFe, NiCoV, and Ni80Mo20 alloys, each exhibiting distinct levels of lattice distortion.&amp;lt;/p&amp;gt;</dc:description>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>chemical/x-xyz</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:ge-j6</dc:identifier>
          <dc:identifier>oai:materialscloud.org:7164k-av403</dc:identifier>
          <dc:identifier>mcid:2026.57</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:j5-w2</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Molecular dynamics</dc:subject>
          <dc:subject>Irradiation damage</dc:subject>
          <dc:subject>Lattice distortion</dc:subject>
          <dc:subject>Metallic alloys</dc:subject>
          <dc:title>Achieving enhanced irradiation-resistant metallic alloys by immobilizing induced defects</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:329</identifier>
        <datestamp>2020-02-12T00:00:00Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Yin, Binglun</dc:contributor>
          <dc:creator>Yin, Binglun</dc:creator>
          <dc:creator>Maresca, Francesco</dc:creator>
          <dc:creator>Curtin, W. A.</dc:creator>
          <dc:date>2020-02-12</dc:date>
          <dc:description>The element Vanadium (V) appears unique among alloying elements for providing high strengthening in both the fcc Co-Cr-Fe-Mn-Ni-V and bcc Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr high-entropy alloy families. The origin of Vanadium's special role is its atomic volume: large in the fcc alloys and small in the bcc alloys, and thus having a large misfit volume in both crystalline structures. A parameter-free theory applicable to both fcc and bcc HEAs rationalizes this finding, with predictions of strength across a range of fcc and bcc alloys in quantitative and qualitative agreement with experiments. In the fcc class, the analysis demonstrates why the newly-discovered NiCoV and Ni0.632V0.368 alloys have far higher strength than any other fcc alloy and are predicted to be the highest attainable. In the bcc class, the analysis demonstrates that the addition of V always increases the strength relative to the same alloys without V. The optimization of complex alloys for high strength should thus center around the inclusion of V as a primary element at concentration levels of around 25 at.%.</dc:description>
          <dc:format>application/x-xz</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:2020.0020/v1</dc:identifier>
          <dc:identifier>oai:materialscloud.org:329</dc:identifier>
          <dc:identifier>mcid:2020.0020/v1</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.1016/j.actamat.2020.01.062</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:k7-kk</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>high-entropy alloys</dc:subject>
          <dc:subject>Vanadium</dc:subject>
          <dc:subject>solute strengthening theory</dc:subject>
          <dc:subject>yield strength</dc:subject>
          <dc:subject>EPFL</dc:subject>
          <dc:subject>MARVEL/DD2</dc:subject>
          <dc:title>Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:403</identifier>
        <datestamp>2020-05-28T11:45:57Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Lustemberg, Pablo</dc:contributor>
          <dc:creator>Vecchietti, Julia</dc:creator>
          <dc:creator>Lustemberg, Pablo</dc:creator>
          <dc:creator>Fornero, Esteban L.</dc:creator>
          <dc:creator>Calatayud, Mónica</dc:creator>
          <dc:creator>Collins, Sebastián E.</dc:creator>
          <dc:creator>Mohr, Susanne</dc:creator>
          <dc:creator>Ganduglia-Pirovano, M. Verónica</dc:creator>
          <dc:creator>Libuda, Jörg</dc:creator>
          <dc:creator>Bonivardi, Adrian L.</dc:creator>
          <dc:date>2020-05-28</dc:date>
          <dc:description>The ethanol steam reforming reaction, together with the adsorption and decomposition of ethanol was studied on CeO2 and gallium-doped ceria (CeGaOx) by a combined experimental and theoretical approach using infrared spectroscopy (IR), mass spectrometry (MS) and density functional theory (DFT) calculations. At 100 °C, different types of monodentate ethoxy species were identified as standing-up (SU) on Ce4+ and lying-down (LD) on Ce4+ and Ga3+, with the alkyl chain more perpendicular or parallel to the surface, respectively. It is suggested that the incorporation of Ga into the ceria lattice changes the decomposition pathway of LD species, which converts to acetate instead of ethylene, attributed to the increased lattice oxygen lability in the Ce―O―Ga interface upon doping and the propensity to form Ga―H surface species. Under ethanol steam reforming conditions, Ga doping of ceria-based materials has a drastic effect by improving the H2:CO2 ratio, changing the product distribution and reducing coke formation.</dc:description>
          <dc:format>text/markdown</dc:format>
          <dc:format>text/plain</dc:format>
          <dc:format>application/zip</dc:format>
          <dc:format>application/zip</dc:format>
          <dc:format>application/zip</dc:format>
          <dc:format>application/zip</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:jc-rm</dc:identifier>
          <dc:identifier>oai:materialscloud.org:403</dc:identifier>
          <dc:identifier>mcid:2020.52</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.26434/chemrxiv.12272192.v1</dc:relation>
          <dc:relation>https://doi.org/10.1016/j.apcatb.2020.119103</dc:relation>
          <dc:relation>https://www.sciencedirect.com/science/article/abs/pii/S092633732030518X</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:7q-1c</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>bioethanol</dc:subject>
          <dc:subject>hydrogen production</dc:subject>
          <dc:subject>gallia</dc:subject>
          <dc:subject>deactivation</dc:subject>
          <dc:subject>coke precursors</dc:subject>
          <dc:subject>PRACE</dc:subject>
          <dc:title>Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:1359</identifier>
        <datestamp>2022-06-17T16:54:37Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Hehn, Anna-Sophia</dc:contributor>
          <dc:contributor>Sertcan, Beliz</dc:contributor>
          <dc:contributor>Belleflamme, Fabian</dc:contributor>
          <dc:contributor>Chulkov, Sergey K.</dc:contributor>
          <dc:contributor>Hutter, Jürg</dc:contributor>
          <dc:creator>Hehn, Anna-Sophia</dc:creator>
          <dc:creator>Sertcan, Beliz</dc:creator>
          <dc:creator>Belleflamme, Fabian</dc:creator>
          <dc:creator>Chulkov, Sergey K.</dc:creator>
          <dc:creator>Watkins, Matthew B.</dc:creator>
          <dc:creator>Hutter, Jürg</dc:creator>
          <dc:date>2022-06-17</dc:date>
          <dc:description>Time-dependent density functional theory has become state-of-the-art for describing photophysical and photochemical processes in extended materials due to its affordable cost. The inclusion of exact exchange was shown to be essential for the correct description of the long-range asymptotics of electronic interactions and thus a well-balanced description of valence, Rydberg and charge-transfer excitations. Several approaches for an efficient treatment of exact exchange have been established for the ground state, while implementations for excited-state properties are rare. Furthermore, the high computational costs required for excited-state properties in comparison to ground-state computations often hinder large-scale applications on periodic systems with hybrid functional accuracy. We therefore propose two approximate schemes for improving computational efficiency for the treatment of exact exchange. Within the auxiliary density matrix method (ADMM), exact exchange is estimated using a relatively small auxiliary basis and the introduced basis-set incompleteness error is compensated by an exchange density functional correction term. Benchmark results for a test set of 35 molecules demonstrate that the mean absolute error introduced by ADMM is smaller than 0.3 pm for excited-state bond lengths and in the range of 0.02 - 0.07 eV for vertical excitation, adiabatic excitation and fluorescence energies. Computational timings for a series of covalent-organic frameworks demonstrate that a speed-up of at least one order of magnitude can be achieved for ES geometry optimizations in comparison to conventional hybrid functionals. The second method is to use a semi-empirical tight binding approximation for both Coulomb and exchange contributions to the excited-state kernel. This simplified Tamm-Dancoff approximation (sTDA) achieves an accuracy comparable to approximated hybrid density functional theory when referring to highly accurate coupled-cluster reference data. We find that excited-state bond lengths deviate by 1.1 pm on average and mean absolute errors in vertical excitation, adiabatic excitation and fluorescence energies are in the range of 0.2 - 0.5 eV. In comparison to ADMM-approximated hybrid functional theory, sTDA accelerates the computation of broad-band excitation spectra by one order of magnitude, suggesting its potential use for large-scale screening purposes.</dc:description>
          <dc:format>application/zip</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:gw-kq</dc:identifier>
          <dc:identifier>oai:materialscloud.org:1359</dc:identifier>
          <dc:identifier>mcid:2022.81</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.26434/chemrxiv-2022-swkw9</dc:relation>
          <dc:relation>https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/620628077d068a64941be366/original/excited-state-properties-for-extended-systems-efficient-hybrid-density-functional-methods.pdf</dc:relation>
          <dc:relation>https://doi.org/10.1021/acs.jctc.2c00144</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:47-jx</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Theoretical spectroscopy</dc:subject>
          <dc:subject>Excited-state properties</dc:subject>
          <dc:subject>Hybrid density functional theory</dc:subject>
          <dc:subject>MARVEL</dc:subject>
          <dc:subject>Marie Curie Fellowship</dc:subject>
          <dc:subject>H2020</dc:subject>
          <dc:title>Excited-state properties for extended systems: efficient hybrid density functional methods</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:f8gfx-h4j38</identifier>
        <datestamp>2026-04-23T14:51:44Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Hemmati, Mohammad</dc:contributor>
          <dc:creator>Hemmati, Mohammad</dc:creator>
          <dc:creator>Blügel, Stefan</dc:creator>
          <dc:creator>Rüßmann, Philipp</dc:creator>
          <dc:date>2026-04-23</dc:date>
          <dc:description>&amp;lt;p dir="auto"&amp;gt;This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper &amp;lt;em&amp;gt;"Multiband Anisotropic Superconductivity in 2H-NbSe₂ Revealed by Ab-Initio Kohn--Sham Bogoliubov--de Gennes Calculations"&amp;lt;/em&amp;gt;.&amp;lt;/p&amp;gt;
&amp;lt;p dir="auto"&amp;gt;It includes the fully relativistic Kohn--Sham Bogoliubov--de Gennes (KS-BdG) calculations for pristine bulk 2H-NbSe₂ performed with the JuKKR code and the AiiDA-KKR plugin. The calculations use a single, physically transparent pairing strength &amp;lambda;_Nb applied only to the Nb sites and quantitatively reproduce the experimentally observed multigap density of states with coherence peaks at 1.85, 1.55, and 1.4 meV together with the ~30% momentum-dependent superconducting gap anisotropy. The archive provides the normal-state electronic structure and the self-consistent superconducting state, including all input parameters required for full reproducibility.&amp;lt;/p&amp;gt;</dc:description>
          <dc:format>text/plain</dc:format>
          <dc:format>application/octet-stream</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:1y-g7</dc:identifier>
          <dc:identifier>oai:materialscloud.org:f8gfx-h4j38</dc:identifier>
          <dc:identifier>mcid:2026.87</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.5281/zenodo.3628251</dc:relation>
          <dc:relation>https://doi.org/10.1038/s41524-020-00482-5</dc:relation>
          <dc:relation>https://doi.org/10.5281/zenodo.7284739</dc:relation>
          <dc:relation>https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/f8gfx-h4j38/files/NbSe2_DOS_BS_SC.aiida/content</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:tf-s9</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>AiiDA</dc:subject>
          <dc:subject>AiiDA-KKR KS_BdG</dc:subject>
          <dc:subject>2H-NbSe2</dc:subject>
          <dc:subject>Bogoliubov-de Gennes</dc:subject>
          <dc:subject>superconductivity</dc:subject>
          <dc:title>Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:materialscloud.org:2509</identifier>
        <datestamp>2024-12-20T18:37:11Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>community-mcarchive</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Pasquarello, Alfredo</dc:contributor>
          <dc:creator>Lorin, Arnaud</dc:creator>
          <dc:creator>Bischoff, Thomas</dc:creator>
          <dc:creator>Tal, Alexey</dc:creator>
          <dc:creator>Pasquarello, Alfredo</dc:creator>
          <dc:date>2024-12-20</dc:date>
          <dc:description>Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent 𝐺⁡𝑊 schemes with or without including vertex functions. In particular, we consider two types of effective vertex functions complying with the Ward identity in the long range, one of which additionally carries a short-range part, which has been found to improve ionization potentials. The obtained band offsets correspond to model interface structures that match the experimental lattice parameters of the bulk components. Strain, zero-phonon renormalization, and spin-orbit coupling effects are properly accounted for. For the band offsets of the semiconductor-semiconductor interfaces, all the self-consistent 𝐺⁡𝑊 schemes yield similar mean absolute errors on the order of 0.2 eV. In the case of the CaF2/Si interface, the calculated band offsets show large indetermination spanning an interval up to 1 eV, the discrepancy with respect to experiment being correlated with the error by which the band gap of the insulator is described. Through 𝐺⁡𝑊 calculations for selected interface models, we further assess the effect of self-consistently updating the charge density. Our result support the practice of relying on semilocal or hybrid-functional schemes for determining the line-up potential.</dc:description>
          <dc:format>application/x-tar</dc:format>
          <dc:format>text/markdown</dc:format>
          <dc:identifier>https://doi.org/10.24435/materialscloud:mk-40</dc:identifier>
          <dc:identifier>oai:materialscloud.org:2509</dc:identifier>
          <dc:identifier>mcid:2024.208</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:publisher>Materials Cloud</dc:publisher>
          <dc:relation>https://doi.org/10.1103/PhysRevB.108.245303</dc:relation>
          <dc:relation>https://materialscloud-archive-failover.cineca.it/communities/mcarchive</dc:relation>
          <dc:relation>https://doi.org/10.24435/materialscloud:qx-bf</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>band alignments</dc:subject>
          <dc:subject>epitaxial interfaces</dc:subject>
          <dc:subject>GW calculations</dc:subject>
          <dc:title>Band alignments through quasiparticle self-consistent 𝐺𝑊 with efficient vertex corrections</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <resumptionToken expirationDate="2026-07-21T09:43:52Z" cursor="0" completeListSize="1491">.eJytzM9ugjAcAOB3-Z2ZsRWiJfEwI20kziiO8udiCi3YUGQBzVDju2uyu9mB7wG-O3RKSXDHIzKxZ1PiODOCsD2dIAt-RKnAxRZUv6ItO3DvUKuzkOIstq0qdA8uNEIfZA4PC7q8bYw56FcGlJlLgnuUMl4kmFwk47akBMnIVMsTRWnsO5wdTValRrJNswhS-h0vdkF9rAXynXVEV3tO401s1twzwecf1n8kURbxYo-DG_f8MNNomZ1o96XH19Cj2_DfTz7QUw30lAM9zftnN5_D4wnx5Z-C.al8_HA.I9kA4uNFE8IybfnCR7tCgTLD1S8</resumptionToken>
  </ListRecords>
</OAI-PMH>
