| 硫化镁晶体的弹性与热力学性质的研究 |
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| 引用本文： | 张淑华. 硫化镁晶体的弹性与热力学性质的研究[J]. 渝西学院学报(自然科学版), 2011, 0(1): 59-62 |
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| 作者姓名： | 张淑华 |
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| 作者单位： | 宜宾学院实验与教学资源管理中心; |
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| 摘 要： | 利用第一性原理超软赝势平面波的方法,对MgS晶体结构进行了几何优化,得到了其晶格参数为0.522 78 nm;在优化结构的基础上计算出带隙为2.873 eV,属于间接带隙半导体;零温零压下的弹性常数为C11=134.02 GPa、C12=38.5 GPa、C44=53.9 GPa及弹性模量B0=70.3 GPa;根据德拜模型近似,由弹性常量计算了德拜温度为557.2 K,并进一步得到定容热容随温度的变化关系,在高温下,热容接近杜隆—珀蒂极限.
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| 关 键 词： | 密度泛函 带隙 弹性 德拜温度 热力学性质 |
Study of the elastic and thermodynamic properties of MgS |
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| ZHANG Shu-hua. Study of the elastic and thermodynamic properties of MgS[J]. , 2011, 0(1): 59-62 |
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| Authors: | ZHANG Shu-hua |
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| Affiliation: | ZHANG Shu-hua(Administration Centre of Experiment and Teaching Resource,Yibin University,Yibing Sichuan 644007,China) |
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| Abstract: | Through first-principles plane-wave ultrsoft pseudopotential method of density functional theory,elastic and thermodynamic properties of MgS were studied,based on the optimized structure.Obtained the result of calculation ： lattice parameter is 0.522 78 nm;energy gap is 2.873 eV;elastic constant is C11=134.02 GPa、C12= 38.5 GPa、C44=53.9 GPa、bulk modulus（B） is 70.3 GPa;the Debye temperature is 557.2 K at the 0 K and p=0 GPa;the heat capacity at different temperature,we found the heat capacity was closed to the Dulong-Petit limit at high temperature. |
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| Keywords: | density function energy gap elastic Deybe temperature thermodynamic properties |
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