Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials

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{
  "revision": 3, 
  "id": "1740", 
  "created": "2023-04-19T09:59:04.816503+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:3d-ww", 
    "status": "published", 
    "title": "Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials", 
    "mcid": "2023.67", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "This repository contains input files, output files and scripts for reproducing the results of the article of the same name.", 
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      {
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        "key": "README.txt", 
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    ], 
    "owner": 956, 
    "_oai": {
      "id": "oai:materialscloud.org:1740"
    }, 
    "keywords": [
      "first principles", 
      "Quantum ESPRESSO", 
      "DFT+U"
    ], 
    "conceptrecid": "1739", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://doi.org/10.48550/arXiv.2304.10178", 
        "citation": "L. Binci, N. Marzari, arXiv preprint (2023)"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.108.115157", 
        "url": "https://doi.org/10.1103/PhysRevB.108.115157", 
        "comment": "Paper in which the method is described", 
        "citation": "L. Binci, N. Marzari, Physical Review B 108, 115157 (2023)"
      }
    ], 
    "publication_date": "Apr 19, 2023, 18:04:17", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1740", 
    "description": "The magnetic, noncollinear parametrization of Dudarev's DFT+U method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+U total energy functional, and the calculation of forces and stresses in the case of orthogonalized atomic orbitals defining the localised Hubbard manifold, where additional contributions arising from the derivative of the inverse square root of the overlap matrix appear. We further extend the perturbative calculation of the Hubbard U parameters within density-functional perturbation theory to the noncollinear relativistic case, by exploiting an existing and recently developed theoretical approach that takes advantage of the time-reversal operator to solve a second Sternheimer equation. We validate and apply the new scheme by studying the electronic structure and the thermodynamics of the binary compounds EuX (where X = O, S, Se, Te is a chalcogen atom), as representative simple crystals, and of the pyrochlore Cd2Os2O7, representative of a more structurally complex oxide.", 
    "version": 1, 
    "contributors": [
      {
        "email": "luca.binci@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"
        ], 
        "familyname": "Binci", 
        "givennames": "Luca"
      }, 
      {
        "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"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }
    ], 
    "edited_by": 956
  }, 
  "updated": "2023-10-12T16:00:56.641167+00:00"
}