Title :

Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT

Author(s) :

Desmarais, Jacques [Auteur]
Erba, Alessandro [Auteur]
Nanostructured Interfaces and Surfaces Centre [NIS ]
Flament, Jean-Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Journal title :

Physical Review B

Pages :

134108

Publisher :

American Physical Society

Publication date :

2023-10-16

ISSN :

2469-9950

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

Analytical gradients of the total energy are worked out for local density, generalized-gradient, and hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT) of materials. It is shown ...
Show more >Analytical gradients of the total energy are worked out for local density, generalized-gradient, and hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT) of materials. It is shown that gradients can be determined analytically, in a two-component framework, including spin-orbit coupling (SOC), with high accuracy. We introduce an implementation in the Crystal program of analytical SOC gradients (with respect to both atomic coordinates and lattice cell parameters, i.e. the stress tensor) within a DFT and SCDFT framework. We show through selected applications that renormalization of the electron-electron potential by SOC-induced spin-currents can account for considerable modification of crystal structures. In the case of Iodine-based molecular crystals, the effect amounts to more than half of the total modification of the structure by SOC. Such effects necessitate an SCDFT, rather than DFT, formulation, in which exchange-correlation functionals are endowed with an explicit dependence on spin-current densities.Show less >

Language :

Anglais

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

Submission date :

2024-09-17T02:40:00Z