Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

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{
  "created": "2025-03-16T22:37:41.425803+00:00", 
  "revision": 3, 
  "updated": "2025-03-17T16:16:23.303222+00:00", 
  "id": "2601", 
  "metadata": {
    "is_last": true, 
    "doi": "10.24435/materialscloud:x3-z3", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": "", 
    "references": [
      {
        "citation": "L. Binci, N. Marzari, I. Timrov, arXiv:2409.19504", 
        "url": "https://arxiv.org/abs/2409.19504", 
        "doi": "https://doi.org/10.48550/arXiv.2409.19504", 
        "type": "Preprint", 
        "comment": "Preprint where the data is discussed"
      }
    ], 
    "description": "Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compounds remains a formidable challenge. Here, we present a fully first-principles approach for calculating spin-wave spectra based on time-dependent (TD) density-functional perturbation theory (DFPT), using nonempirical Hubbard functionals. This approach is implemented in a general noncollinear formulation, enabling the study of magnons in both collinear and noncollinear magnetic systems. Unlike methods that rely on empirical Hubbard U parameters to describe the ground state, and Heisenberg Hamiltonians for describing magnetic excitations, the methodology developed here probes directly the dynamical spin susceptibility (efficiently evaluated with TDDFPT throught the Liouville-Lanczos approach), and treats the linear variation of the Hubbard augmentation (in itself calculated non-empirically) in full at a self-consistent level. Furthermore, the method satisfies the Goldstone condition without requiring empirical rescaling of the exchange-correlation kernel or explicit enforcement of sum rules, in contrast to existing state-of-the-art techniques. We benchmark the novel computational scheme on prototypical transition-metal monoxides NiO and MnO, showing remarkable agreement with experiments and highlighting the fundamental role of these newly implemented Hubbard corrections. The method holds great promise for describing collective spin excitations in complex materials containing localized electronic states.", 
    "mcid": "2025.41", 
    "status": "published", 
    "contributors": [
      {
        "email": "lbinci@berkeley.edu", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Luca", 
        "familyname": "Binci"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Nicola", 
        "familyname": "Marzari"
      }, 
      {
        "email": "iurii.timrov@psi.ch", 
        "affiliations": [
          "PSI Center for Scientific Computing, Theory, and Data, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Iurii", 
        "familyname": "Timrov"
      }
    ], 
    "edited_by": 956, 
    "_files": [
      {
        "description": "The file contains all the necessary data to reproduce the calculations in the paper (self-consistent Hubbard parameters and magnon dispersion), plus the python script used to fit the magnon curves and plot the dispersions", 
        "key": "Materials_Cloud_Archive.zip", 
        "checksum": "md5:4701c2261a908ae6c97ab9ca034fc144", 
        "size": 1126285495
      }
    ], 
    "owner": 956, 
    "conceptrecid": "2600", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2601"
    }, 
    "keywords": [
      "Magnetism", 
      "Hubbard functionals", 
      "First-principles", 
      "MARVEL"
    ], 
    "id": "2601", 
    "publication_date": "Mar 17, 2025, 12:25:26", 
    "title": "Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals"
  }
}