Citation: GUO Lei, HU Ge, FENG Wen-Jiang, ZHANG Sheng-Tao. Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)[J]. Acta Physico-Chimica Sinica, ;2013, 29(05): 929-936. doi: 10.3866/PKU.WHXB201303044 shu

Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)

1.
1 School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China;
2 College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, P. R. China

Received Date: 20 December 2012
Available Online: 4 March 2013
Fund Project: 中央高校基本科研基金(CDJZR11 220003)资助项目 (CDJZR11 220003)

The structural, elastic, electronic, and optical properties of zinc-blende MTe (M=Zn/Mg) compounds were studied. The ultrasoft pseudopotential plane wave (PP-PW) method, based on density functional theory (DFT) within generalized gradient approximation (GGA), was used. Hybrid density functionals were applied to correct band gaps. Cubic ZnTe and MgTe are both direct band gap semiconductors, and calculated lattice parameters, elastic constants, and bulk moduli agree with previous results. Debye temperatures deduced from elastic constants for ZnTe and MgTe are 758 and 585 K, respectively. The dielectric function, refraction index, reflectivity and energy loss spectra were obtained and analyzed based on electronic band structures and densities of states.
- ZnTe,
- MgTe,
- First-principles calculation,
- Electronic structure,
- Elastic constant,
- Optical property
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