Luca Binci^1*, Nicola Marzari^1,2*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

* Corresponding authors emails: luca.binci@epfl.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:3d-ww [version v1]

Publication date: Apr 19, 2023

How to cite this record

Luca Binci, Nicola Marzari, Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials, Materials Cloud Archive 2023.67 (2023), https://doi.org/10.24435/materialscloud:3d-ww

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.

Materials Cloud sections using this data

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Keywords

first principles Quantum ESPRESSO DFT+U