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

被引：32

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.

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页码：9409 / 9414

页数：6

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