期刊
CHEMPHYSCHEM
卷 6, 期 9, 页码 1934-1942出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200500133
关键词
density functional calculations; electronic structures; muffin-tin orbitals; solid-state structures; Wannier functions
Herein, we outline a method that is able to generate truly minimal basis sets that accurately describe either a group of bands, a band, or even just the occupied part of a band. These basis sets are the so-called NMTOs, muffin-tin orbitals of order N. For an isolated set of bands, symmetrical orthonormalization of the NMTOs yields a set of Wannier functions that are atom-centered and localized by construction. They are not necessarily maximally localized, buy may be transformed into those Wannier functions. For bands that overlap others, Wannier-like functions can be generated. It is shown that NMTOs give a chemical understanding of an extended system. In particular, orbitals for the pi and sigma bands in a insulator, boron nitride, and a semimetal, graphite will be considered. In addition, we illustrate that it is possible to obtain Wannier-like functions for only the occupied states in a metallic system by generating NMTOs for cesium. Finally we visualize the pressure-induced s-->d transition.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据