Publication Date

11-19-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1734522

Report Number

IS-J 10372

DOI

10.1103/PhysRevB.102.205119

Journal Title

Physical Review B

Volume Number

102

Issue Number

20

First Page

205119

Abstract

We analyze several methods of obtaining the accurate relativistic total energy (TE) variations using traditional perturbation theories (PTs) and proposed coupling constant integration (CCI) methods. For this purpose, we perform benchmark calculations within the density functional theory taking the spin-orbit coupling (SOC) and its derivative as a perturbation. The TE change due to SOC addition obtained from both PTs and CCI is shown to reach the accuracy of fully self-consistent TE calculations. Similar accuracy is also obtained even for the magnetocrystalline anisotropy energy (MAE). The real advantage of the proposed methods is to use PTs and CCI methods in those electronic structure methods where accurate total energies currently cannot be obtained with required accuracy. Correspondingly, we demonstrate the applicability of suggested methods for calculations of MAE in different magnetic materials using a dynamic mean-field method. All suggested PTs and CCI methods also provide convenient site, orbital, and spin decompositions of the TE variation, creating a powerful way to analyze microscopic physics in strongly correlated materials.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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