Abstract
The transition phase of MgTe from rock salt structure (B1) to cesium chloride structure (B2) is investigated by ab initio plane-wave pseudopotential density functional theory method. The thermodynamic properties of the B1 and B2 structures are obtained through the quasi-harmonic Debye model. Our results indicated that MgTe undergoes a structural phase transition from B1 to B2 at about 90.32 GPa. The dependences of the relative volume V/ V 0 on the pressure P, the Debye temperature Θ and heat capacity C V on the pressure P, the Grüneisen parameter ratio ( γ − γ 0)/ γ 0 on pressure P, the bulk moduli ratio ( B − B 0)/ B 0 on pressure P, as well as the heat capacity C V on the temperature T are estimated.
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