基于第一性原理的Mg_2Sn和Mg_2Ge半导体热力学性质研究  

Study of thermodynamic properties of Mg_2Sn and Mg_2Ge from first-principles calculations

作　　者：常少梅[1] 

机构地区：[1]宝鸡文理学院物理系,陕西宝鸡721007

出　　处：《宝鸡文理学院学报（自然科学版）》2010年第2期47-49,共3页Journal of Baoji University of Arts and Sciences(Natural Science Edition)

基　　金：陕西省教育厅基金项目(08JK216);宝鸡文理学院重点项目(ZK08112)

摘　　要：目的计算Mg2Sn和Mg2Ge半导体热力学性质。方法采用基于第一性原理的赝势平面波方法。结果计算了Mg2Sn和Mg2Ge的等容比热、德拜温度等热力学性质并确定了声子色散曲线,计算结果可以和实验值很好的符合。结论采用第一性原理研究材料的宏观和微观性质是合理可信的计算方法。Aim To calculate the thermodynamic properties of Mg2Sn and Mg2Ge. Methods By using the first-principles pseudopotential plane wave method, the linear response method is applied to determine the phonon dispersion relations. Results The thermodynamic properties such as the constant-volume specific heat and Debye temperature are calculated, meanwhile phonon dispersion curves are determined. The calculated results are in good agreement with the experimental data. Conclusion It is reasonable and reliable to apply the first-principles calculations for investigating macroscopic and microscopic properties of materials.

关 键 词：第一性原理 热力学性质 半导体 

分 类 号：O472.2[理学—半导体物理]