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Frontiers of Physics

ISSN 2095-0462

ISSN 2095-0470(Online)

CN 11-5994/O4

邮发代号 80-965

2018 Impact Factor: 2.483

Frontiers of Physics  2015, Vol. 10 Issue (4): 107101-    DOI: 10.1007/s11467-015-0496-7
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
全文: PDF(783 KB)  

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.

Key wordsmechanical properties    electronic properties    density functional theory    structural properties
收稿日期: 2015-01-21      出版日期: 2015-08-17
. [J]. Frontiers of Physics, 2015, 10(4): 107101-.
Jian-Bing Gu, Chen-Ju Wang, Lin Zhang, Yan Cheng, Xiang-Dong Yang. First-principles investigation of structural, mechanical, electronic, and bonding properties of NaZnSb. Front. Phys. , 2015, 10(4): 107101-.
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