Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory


Autoria(s): MORBEC, J. M.; CAPELLE, Klaus
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

20/10/2012

20/10/2012

2008

Resumo

Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A(xc) of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A(xc), with a number of desirable features that are absent from electron-gas-based functionals. (C) 2008 Wiley Periodicals, Inc.

Identificador

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.108, n.13, Special Issue, p.2433-2441, 2008

0020-7608

http://producao.usp.br/handle/BDPI/29993

10.1002/qua.21784

http://dx.doi.org/10.1002/qua.21784

Idioma(s)

eng

Publicador

JOHN WILEY & SONS INC

Relação

International Journal of Quantum Chemistry

Direitos

restrictedAccess

Copyright JOHN WILEY & SONS INC

Palavras-Chave #density functional theory #magnetism #orbital currents #open-shell ions #orbital-polarization terms #EXCHANGE-CORRELATION ENERGY #3-DIMENSIONAL ELECTRON-GAS #TRANSITION-METAL OXIDES #INSULATING GAP #2ND RULE #BCC FE #SYSTEMS #FIELDS #SPIN #CRYSTAL #Chemistry, Physical #Mathematics, Interdisciplinary Applications #Physics, Atomic, Molecular & Chemical
Tipo

article

proceedings paper

publishedVersion