First-principles study of the structural, elastic and electronic properties of HfTaO3N

被引：1
|
作者：
Liu, Qi-Jun [1 ]
Liu, Zheng-Tang [1 ]
Feng, Li-Ping [1 ]
Tian, Hao [1 ]
机构：
[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Coll Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 50卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Density-functional theory; Structural properties; Electronic properties; Elastic properties; PHASE-TRANSFORMATION; OPTICAL-PROPERTIES; TETRAGONAL PHASE; ZIRCONIA; HFO2; ZRO2; TAON; POLYMORPHS; CERAMICS; PRESSURE;
D O I：
10.1016/j.commatsci.2010.07.014
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
HfTaO3N is an important material in the future industrial applications. However, there are no data in the literature about these analysis. In this paper, structural parameters, elastic, electronic and bonding properties of HfTaO3N have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). These properties of HfTaO3N have been firstly theoretically predicted, which await experimental confirmation. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：114 / 117
页数：4
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