Predicted electronic properties of cubic Si3N4

被引：11

作者：

Bagayoko, D ^{[1
]}

Zhao, GL

机构：

[1] So Univ, Dept Phys, Baton Rouge, LA 70813 USA

[2] A&M Coll, Baton Rouge, LA 70813 USA

来源：

PHYSICA C | 2001年 / 364卷

关键词：

cubic Si3N4; electronic properties; local density potential; LCAO method; BZW procedure;

D O I：

10.1016/S0921-4534(01)00768-7

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We performed ab initio calculations to predict the electronic and related properties of the newly reported cubic phase of silicon nitride (C-Si3N4). We know of no experimental measurements of the electronic properties, band gap, and bulk modulus of this material. We utilized a local-density-functional potential, the linear combination of atomic orbital formalism, and the Bagayoko-Zhao-Williams procedure. The calculated band gap and bulk modulus are 3.68 eV and 330 GPa. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：261 / 264

页数：4

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