Mg2Sn电子结构及热力学性质的第一性原理计算

The electronic structure and thermodynamic properties of Mg_2Sn from first-principles calculations

采用基于第一性原理的赝势平面波方法系统地计算了Mg2Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg2Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg2Sn的热力学性质如等容比热和德拜温度.计算Mg2Sn的热导率并与实验数据相比较.

Electronic structure,elastic constants and thermodynamic properties of Mg2Sn have been calculated by using the first-principles pseudopotential method.As shown by the calculated results,the band gap of Mg2Sn is 0.1198 eV.The linear response method is applied to determine the phonon dispersion relations and phonon density of states.The thermodynamic properties such as the constant-volume specific heat and Debye temperature are calculated.The calculated thermal conductivity is compared with the experimental data.