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| 摘要: |
| 利用第一性原理超软赝势平面波的方法,对立方氮化硼晶体结构进行了几何优化,得到晶格参数为0.359 3 nm;在优化结构的基础上计算得到带隙为4.654 eV,属于间接宽带隙半导体;零温零压下的弹性常数为C11=804.6 GPa、C12=161.2 GPa、C44=463.9 GPa及弹性模量B0=375.7 GPa;根据德拜模型近似,由弹性常量计算了德拜温度为1 924.8 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。 |
| 关键词: 密度泛函 带隙 弹性 德拜温度 热力学性质 |
| DOI： |
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| Study on Electronic Structure and Thermodynamic Properties of Cubic BN |
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ZHANG Shu-hua
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| Abstract: |
| Through ultrasoft plane-wave pseudopotential method of first-principle of density functional theory,crystal structure of BN is geometrically optimized and the obtained crystal lattice parameter is 0.3593nm.On the basis of optimized structure and by calculation,its energy gap is 4.654 eV and it belongs to indirect wideband energy gap semiconductor.Under zero temperature and zero pressure,its elastic constant is C11=804.6 GPa,C12=161.2 GPa,C44=463.9 GPa and its elastic modulus B0=375.7 GPa.According to approx... |
| Key words: density function energy gap elasticity Debye temperature thermodynamic property |
