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| 硅化镁的电子结构与热力学性质 | |
| 引用本文： | 柳福提,程晓洪,张淑华.硅化镁的电子结构与热力学性质[J].宜宾学院学报,2012(6):39-42. |
| 作者姓名： | 柳福提 程晓洪 张淑华 |
| 作者单位： | 1. 宜宾学院物理与电子工程学院,四川宜宾644000 宜宾学院计算物理四川省高校重点实验室,四川宜宾644000 2. 宜宾学院计算物理四川省高校重点实验室,四川宜宾,644000 3. 宜宾学院实验与教学资源管理中心,四川宜宾,644000 |
| 基金项目： | 宜宾学院青年基金项目(2010Q45) |
| 摘 要： | 利用密度泛函理论的赝势平面波方法对 Mg2Si 晶体的结构进行了几何优化，在优化的基础上对电子结构、弹性常数与热力学性质进行了第一性原理计算．结果得到 Mg2Si 是一种带隙为 0.2846eV 的间接带隙半导体；其导带主要以 Mg 的 3p、3s 与Si 的 3p 态电子构成；弹性常量 C11= 114.39GPa、C12= 22.45GPa、C44= 42.78GPa；零温度与零压下的德拜温度为 676.4K．运用线性响应方法确定了声子色散关系，得到 Mg2Si 的等容热容、德拜温度、焓、自由能、熵等热力学函数随温度变化的关系． |
| 关 键 词： | 硅化镁 电子结构 弹性常量 热力学性质 |
The Electronic Structure and Thermodynamic Properties of Mg2Si |
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| Authors: | LIU Fu-tia b CHENG Xiao-honga ZHANG Shu-hua |
| Institution: | c(a.Physics and Electronic Engineering Academy;b.Computational Physics Key Laboratory of Sichuan Province;c.Centre for Experimental and Teaching Resource Management,Yibin university,Yinbin 644000,China) |
| Abstract: | The electronic structure,elastic constants and thermodynamic properties of Mg2Si were calculated based on the optimized structure by using the first-principles pseudo-potential method of density functional theory.The results showed that the indirect band gap of Mg2Si was 0.2846eV;conduction band was constituted mainly by 3p,3s electrons of Mg atoms and 3p electrons of Si atom;elastic constants C11=114.39GPa,C12=22.45GPa,C44=42.78GPa;Debye temperature is 676.4K at zero pressure and zero temperature.The linear response method was applied to determine the phonon dispersion relations,and the relations of thermodynamic functions of heat capacity,Debye temperature,enthalpy,free energy,entropy with temperature were calculated. |
| Keywords: | Mg2Si electronic structure elastic constants thermodynamic properties |
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