期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 176, 期 2, 页码 482-495出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/S0022-4596(03)00274-3
关键词
electronic structure theory; correlated electron systems; cuprates
The local spin density approximation plus onsite Coulomb repulsion approach (LSDA + U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA + U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn. (C) 2003 Elsevier Inc. All rights reserved.
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