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- W2008238977 abstract "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 Gruneisen 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." @default.
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- W2008238977 date "2009-07-01" @default.
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- W2008238977 title "Phase transition and thermodynamic properties of MgTe under high pressure" @default.
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- W2008238977 doi "https://doi.org/10.1016/j.jallcom.2009.02.009" @default.
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