First principles investigations on elastic and electronic properties of BaHfN2 under pressure

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	First principles investigations on elastic and electronic properties of BaHfN2 under pressure
	P. Wang; Y. Cheng; X. H. Zhu; X. R. Chen; G. F. Ji
	2012
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	526 页码:74-78
摘要	We investigate the elastic and electronic structure properties of BaHfN2 under pressure by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a(0) and c/c(0), the ratio c/a, and the normalized primitive volume V/V-0 of BaHfN2 are also obtained. The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of elastic properties are investigated for the first time. It is found that, as the pressure increases, the elastic constants C-11, C-33, C-66, C-12 and C-13 increase, the variation of elastic constant C-44 is not obvious. At 40 GPa, the tetragonal structure BaHfN2 transfers to another structure at zero temperature. Moreover, our compressional and shear wave velocities V-L = 5.87 km/s and V-S = 3.12 km/s as well as the Debye temperature Theta = 451.7 K at 0 GPa are obtained. The pressure dependences of the band structures, energy gap and density of states are also investigated. (C) 2012 Elsevier B. V. All rights reserved.
部门归属	[wang, peng; cheng, yan; zhu, xu-hui; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [ji, guang-fu] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china.;ycheng@scu.edu.cn; x.r.chen@qq.com
关键词	Density Functional Theory Elastic Properties Electronic Structures High Pressure Bahfn2 Transition-metal Nitrides Ternary Nitrides Growing Class Thin-films Chemistry Constants Temperature Accurate Energy State
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60302
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Wang,Y. Cheng,X. H. Zhu,et al. First principles investigations on elastic and electronic properties of BaHfN2 under pressure[J]. Journal of Alloys and Compounds,2012,526:74-78.
APA	P. Wang,Y. Cheng,X. H. Zhu,X. R. Chen,&G. F. Ji.(2012).First principles investigations on elastic and electronic properties of BaHfN2 under pressure.Journal of Alloys and Compounds,526,74-78.
MLA	P. Wang,et al."First principles investigations on elastic and electronic properties of BaHfN2 under pressure".Journal of Alloys and Compounds 526(2012):74-78.