Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3

被引：282

作者：

Bannikov, V. V. ^{[1
]}

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Div, Inst Solid State Chem, Ekaterinburg 620041, Russia

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2007年 / 1卷 / 03期

关键词：

D O I：

10.1002/pssr.200600116

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic and elastic properties of the first thorium-containing nitride perovskite TaThN3. Total and partial density of states, charge distributions as well as the elastic constants, bulk modulus, compressibility, shear modulus, Young modulus and Poisson ratio are obtained for the first time and analyzed in comparison with cubic ThN. The chemical bonding in TaThN3 is a combination of ionic Th-N and of mixed covalent-ionic Ta-N bonds. The cubic TaThN3 is semiconducting with the direct gap at about 0.65 eV. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：89 / 91

页数：3

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