Structure and stability of TaON polymorphs

被引：38

作者：

Bredow, Thomas

Lumey, Marck-Willem

Dronskowski, Richard

Schilling, Heikko

Pickardt, Joachim

Lerch, Martin

机构：

[1] Leibniz Univ Hannover, D-30167 Hannover, Germany

[2] Rhein Westfal TH Aachen, Inst Anorgan Chem, D-52056 Aachen, Germany

[3] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany

来源：

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2006年 / 632卷 / 07期

关键词：

tantalum; oxynitrides; polymorphs; DFT calculations;

D O I：

10.1002/zaac.200500407

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The stabilities and electronic structures of several polymorphs of tantalum oxynitride, TaON, were studied quantum-chemically at density-functional level. Results obtained by complementary quantum-chemical techniques with wave-functions either expanded in atom-centered functions or in plane waves were compared. Close agreement was obtained for the relative stabilities of the baddeleyite, anatase, rutile, and fluorite phases of TaON. The effect of anion distribution on the structural parameters and the lattice energies of the anatase and rutile polymorphs was investigated. The calculated band structure of the polymorphs is compared with available experimental information.

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页码：1157 / 1162

页数：6

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