ELECTRONIC-STRUCTURE OF QUASI-ONE-DIMENSIONAL BAVS3

被引：37
|
作者：
MATTHEISS, LF
机构：
[1] AT and T Bell Laboratories Murray Hill
来源：
SOLID STATE COMMUNICATIONS | 1995年 / 93卷 / 10期
关键词：
METALS; INSULATORS; ELECTRONIC BAND STRUCTURE;
D O I：
10.1016/0038-1098(94)00884-1
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Linear augmented-plane-wave band-structure results for hexagonal BaVS3, a quasione-dimensional (1D) sulfide with chains of face-sharing VS6 octahedra, exhibit partially filled t(2g) conduction bands containing narrow (similar to 0.7 eV) d(xy)-d(x -y)(2 2) levels amid broader (similar to 3.0 eV) d(3z -r)(2 2) subbands, but only faint 1D characteristics. The Fermi level is pinned on the low-energy shoulder of a d(xy)-dx(-y)(2 2) density-of-states peak. The observed hexagonal-orthorhombic distortion (similar to 240K) fails to open a band gap at EF thus precluding a band explanation for the metal-insulator transition that occurs at low (similar to 70K) temperatures.
引用
收藏
页码：791 / 795
页数：5
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