First-principle study of B1-like thorium carbide, nitride and oxide

被引：51

作者：

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

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

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

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620219, Russia

来源：

JOURNAL OF NUCLEAR MATERIALS | 2006年 / 353卷 / 1-2期

关键词：

D O I：

10.1016/j.jnucmat.2006.02.075

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic properties of cubic (B1-type) thorium carbide (ThC), nitride (ThN) and meta-stable monoxide (ThO) were calculated systematically using the full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA). The structural parameters, bulk modulii, electronic bands, densities of states (DOS), charge distributions were obtained and compared with available experimental data and other calculations. The theoretical spectra of non-metal K-edge X-ray emission (XES) and absorption (XAS) of these materials are presented and discussed. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：19 / 26

页数：8

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