First-principles calculations of the structural, electronic, elastic, phase diagram and thermal properties of Zn1-xBexTe ternary alloy

作者：Boumaza A^*; Ghemid S; Chouahda Z; Meradji H; Hassan F El Haj

来源：Physica Scripta, 2012, 86(3): 035703.

DOI：10.1088/0031-8949/86/03/035703

The structural, electronic, elastic, thermal and thermodynamic properties of Zn1-xBexTe semiconductor alloys have been investigated using the full-potential linearized augmented plane wave method within density functional theory. We use both the Wu-Cohen and the Engel-Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of the total energy and the corresponding potential, respectively. The ground state properties such as lattice constants, bulk modulus and elastic constants are in good agreement with numerous experimental and theoretical data. The calculated band structures show that the band gap undergoes a direct to indirect transition at a given concentration. A regular-solution model is used to investigate the thermodynamic stability of the alloy that mainly indicates a phase miscibility gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.

• 出版日期2012-9