SEMIMETALLIC VERSUS SEMICONDUCTING PROPERTIES OF MX2 LAYER COMPOUNDS CONTAINING D2 METAL-IONS

被引：26

作者：

CANADELL, E ^{[1
]}

WHANGBO, MH ^{[1
]}

机构：

[1] N CAROLINA STATE UNIV,DEPT CHEM,RALEIGH,NC 27695

来源：

INORGANIC CHEMISTRY | 1990年 / 29卷 / 07期

关键词：

D O I：

10.1021/ic00332a023

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electronic structures of CrNb2Se4, β-MoTe2, and α-Zrl2were examined by performing tight-binding band calculations. Our study suggests that the electronic properties of M'Nb2Se4(M' = Ti, V, Cr) are more consistent with the oxidation state of +2 for M'rather than that of +3. α-Zrl2and β-MoTe2are semiconducting and semimetallic, respectively, despite their structural similarity and identical d-electron count on the metal (i.e., d2). The structural origin of this difference was also examined. © 1990, American Chemical Society. All rights reserved.

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页码：1398 / 1401

页数：4

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