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

Authors :
Liu, Qi-Jun
Liu, Zheng-Tang
Feng, Li-Ping
Tian, Hao
Source :
Computational Materials Science. Nov2010, Vol. 50 Issue 1, p114-117. 4p.
Publication Year :
2010

Abstract

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09270256
Volume :
50
Issue :
1
Database :
Academic Search Index
Journal :
Computational Materials Science
Publication Type :
Academic Journal
Accession number :
54482787
Full Text :
https://doi.org/10.1016/j.commatsci.2010.07.014