Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2008
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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 |
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 |