Transition metal materials: a first principles approach to the electronic structure of the insulating phase

被引：18

作者：

Harrison, NM ^{[1
]}

Saunders, VR

Dovesi, R

Mackrodt, WC

机构：

[1] CCLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Univ Turin, Dipartimento Chim Inorgan Chim Fis & Chim Mat, I-10125 Turin, Italy

[3] Univ St Andrews, Dept Chem, St Andrews KY16 9ST, Fife, Scotland

来源：

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 1998年 / 356卷 / 1735期

关键词：

transition metal oxides; Hartree-Fock approximation; nickel oxide; magnetism; superexchange interactions; electronic structure;

D O I：

10.1098/rsta.1998.0150

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.

引用

页码：75 / 88

页数：14

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