DFT calculations of solids with LAPW and WIEN2k

被引:377
作者
Schwarz, K [1 ]
机构
[1] Vienna Univ Technol, Inst Mat Chem, A-1060 Vienna, Austria
基金
奥地利科学基金会;
关键词
DFT; LAPW; energy bands; WIEN2k; electronic structure;
D O I
10.1016/S0022-4596(03)00213-5
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
In solids one often starts with an ideal crystal that is studied on the atomic scale at zero temperature. The unit cell may contain several atoms (at certain positions) and is repeated with periodic boundary conditions. Quantum mechanics governs the electronic structure that is responsible for properties such as relative stability, chemical bonding, relaxation of the atoms, phase transitions, electrical, mechanical, optical or magnetic behavior, etc. Corresponding first principles calculations are mainly done within density functional theory (DFT), according to which the many-body problem of interacting electrons and nuclei is mapped to a series of one-electron equations, the so-called Kohn-Sham (KS) equations. One among the most precise schemes to solve the KS equations is the linearized-augmented-plane-wave (LAPW) method that is employed for example in the computer code WIEN2k to study crystal properties on the atomic scale (see www.wien2k.at). Nowadays such calculations can be done-on sufficiently powerful computers-for systems containing about 100 atoms per unit cell. A selection of representative examples and the references to the original literature is given. (C) 2003 Elsevier Inc. All rights reserved.
引用
收藏
页码:319 / 328
页数:10
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