Title :

Adiabatic connection in spin-current density functional theory

Author(s) :

Desmarais, Jacques [Auteur correspondant]
Università degli studi di Torino = University of Turin [UNITO]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Flament, Jean-Pierre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Erba, Alessandro [Auteur correspondant]
Università degli studi di Torino = University of Turin [UNITO]

Journal title :

Physical Review B

Publisher :

American Physical Society

Publication date :

2020-12

ISSN :

2469-9950

English keyword(s) :

Current density
Density functional theory
Magnetic field effects
Magnetization
Matrix algebra
Quantum theory
Spin orbit coupling

HAL domain(s) :

Chimie/Matériaux
Chimie/Polymères
Chimie/Chimie théorique et/ou physique
Chimie/Chimie analytique

English abstract : [en]

The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or ...
Show more >The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-dependent relativistic effects, such as spin-orbit coupling. The SCDFT is formulated in terms of the particle-number density n, the Cartesian components of the magnetization mx, my, and mz, the orbital-current density j, and the three spin-current densities Jx, Jy, and Jz, where each of these density variables depends on specific blocks of the density matrix. Exchange-correlation (xc) functionals within the SCDFT should therefore depend on all of these eight fundamental density variables: Fxc[n,mx,my,mz,j,Jx,Jy,Jz], which makes their parametrization a formidable task. Here, we formulate the adiabatic connection of the SCDFT for a treatment of exact Fock exchange in the theory. We show how the inclusion of a fraction of Fock exchange in standard functionals of the (spin) DFT (either in their collinear or noncollinear versions: Fxc[n], Fxc[n,mz] and Fxc[n,mx,my,mz]) allows for the two-electron potential to depend on all those blocks of the density matrix that correspond to the eight density variables of the SCDFT, in a sensible and yet practical way. In particular, in the local-density and generalized-gradient approximations of the SCDFT, the treatment of the current densities solely from the Fock exchange term is formally justified by the short-range behavior of the exchange hole. We discuss that the adiabatic coupling strength parameter modulates the two-electron coupling of the orbital- and spin-current densities with the particle-number density and magnetization. Formal considerations are complemented by numerical tests on a periodic model system in the presence of spin-orbit coupling and in the absence of an external magnetic field.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

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

Source :

Harvested from HAL