Title of article
First-principles study of the structural, elastic and electronic properties of HfTaO3N
Author/Authors
Liu، نويسنده , , Qi-Jun and Liu، نويسنده , , Zheng-Tang and Feng، نويسنده , , Li-Ping and Tian، نويسنده , , Hao، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
4
From page
114
To page
117
Abstract
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.
Keywords
elastic properties , electronic properties , Structural properties , Density-functional theory
Journal title
Computational Materials Science
Serial Year
2010
Journal title
Computational Materials Science
Record number
1688010
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