Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
 
research article

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Binci, Luca  
•
Marzari, Nicola  
September 26, 2023
Physical Review B

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 localized 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.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.108.115157
Web of Science ID

WOS:001112099800005

Author(s)
Binci, Luca  
Marzari, Nicola  
Date Issued

2023-09-26

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

108

Issue

11

Article Number

115157

Subjects

Technology

•

Physical Sciences

•

Dynamics

•

Spectra

•

Systems

•

Eu

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

NCCR MARVEL, a National Centre of Competence in Research - Swiss National Science Foundation

205602

NCCR MARVEL

National Centre of Competence in Research - Swiss National Science Foundation

205602

Show more
Available on Infoscience
March 18, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/206284
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés