Stability and charge transfer in the misfit compound (LaS)(SrS)(0.2)CrS2: Ab initio band-structure calculations

被引：31
|
作者：
Cario, L
Johrendt, D
Lafond, A
Felser, C
Meerschaut, A
Rouxel, J
机构：
[1] Laboratoire de Chimie des Solides, Institut des Matériaux de Nantes, CNRS Universitéde Nantes
来源：
PHYSICAL REVIEW B | 1997年 / 55卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.55.9409
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Local-density approximation ab initio band-structure calculations have been carried out on the misfit compound (LaS)(SrS)(0.2)CrS2. It appears that this phase can be regarded as an infinite two-dimensional intercalation compound. One electron is transferred from the LaS slab to the CrS2 slab. For the (LaS) (La2/3(1-y)SryS)(0.2)CrS2 derivatives Sr atoms can substitute La atoms up to y=1. This study confirms the existence of La vacancies in the nondoped compound and is consistent with the observed nonmetallic character of this phase.
引用
收藏
页码：9409 / 9414
页数：6
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