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Frontiers of Physics

ISSN 2095-0462

ISSN 2095-0470(Online)

CN 11-5994/O4

Postal Subscription Code 80-965

2018 Impact Factor: 2.483

Front. Phys.    2015, Vol. 10 Issue (4) : 107101    https://doi.org/10.1007/s11467-015-0496-7
RESEARCH ARTICLE
First-principles investigation of structural, mechanical, electronic, and bonding properties of NaZnSb
Jian-Bing Gu1,2,Chen-Ju Wang1,3,Lin Zhang1,*(),Yan Cheng2,Xiang-Dong Yang3
1. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621999, China
2. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
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Abstract

The structural, mechanical, electronic, and bonding properties and phase transition of NaZnSb are explored using the generalized gradient approximation based on ab initio plane-wave pseudopotential density functional theory. With the help of the quasi-harmonic Debye model, we probe the Grüneisen parameter, thermal expansivity, heat capacity, Debye temperature, and entropy of NaZnSb in the tetragonal phase. The results indicate that the lattice constants and the bulk modulus and its first pressure derivative agree well with the available theoretical and experimental data. NaZnSb in its ground state structure exhibits a distinct energy gap of about 0.41 eV, which increases with increasing pressure. Our conclusions are consistent with the theoretical predictions obtained by the ABINIT package, but are different from those obtained through the tight-binding linear muffin-tin orbital method. As a result, further experimental and theoretical researches need to be carried out. For the purpose of providing a comparative and complementary study for future research, we first investigate the thermodynamic properties of NaZnSb.

Keywords mechanical properties      electronic properties      density functional theory      structural properties     
Corresponding Author(s): Lin Zhang   
Issue Date: 17 August 2015
 Cite this article:   
Jian-Bing Gu,Chen-Ju Wang,Lin Zhang, et al. First-principles investigation of structural, mechanical, electronic, and bonding properties of NaZnSb[J]. Front. Phys. , 2015, 10(4): 107101.
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https://academic.hep.com.cn/fop/EN/10.1007/s11467-015-0496-7
https://academic.hep.com.cn/fop/EN/Y2015/V10/I4/107101
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