Exact-exchange spin-current density-functional theory

被引：31
|
作者：
Rohra, Stefan [1 ]
Goerling, Andreas [1 ]
机构：
[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91058 Erlangen, Germany
来源：
PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 01期
关键词：
D O I：
10.1103/PhysRevLett.97.013005
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A spin-current density-functional theory (SCDFT) is introduced, which takes into account the currents of the spin density and thus currents of the magnetization in addition to the electron density, the noncollinear spin density, and the density current, which are considered in standard current-spin-density-functional theory. An exact-exchange Kohn-Sham formalism based on SCDFT is presented, which represents a general framework for the treatment of magnetic and spin properties. As an illustration, an oxygen atom in a magnetic field is treated with the new approach.
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页数：4
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