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| 立方氮化铝在一定压强下的电子结构与热力学性质 | |
| 引用本文： | 张淑华,柳福提,程晓洪.立方氮化铝在一定压强下的电子结构与热力学性质[J].宜宾学院学报,2012(6):43-46. |
| 作者姓名： | 张淑华 柳福提 程晓洪 |
| 作者单位： | 1. 宜宾学院实验与教学资源管理中心,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 宜宾学院物理与电子工程学院,四川宜宾644000 3. 宜宾学院物理与电子工程学院,四川宜宾,644000 |
| 摘 要： | 运用超软赝势平面波第一性原理方法，对立方 AlN 晶体在 0-30GPa 的不同压强下进行了结构几何优化，得到平衡晶格参数；在优化结构的基础上计算了电子结构、弹性常数、体弹模量与德拜温度；结果表明立方氮化铝晶体为间接宽带隙半导体，随着压强的增加，晶格参量减小，弹性常数、体弹模量与德拜温度增加，带隙先增大后减小，在 7GPa 时带隙为 5.117eV，达到最大值． |
| 关 键 词： | 氮化铝 电子结构 弹性 德拜温度 热力学性质 |
The Electronic Structure and Thermodynamic Properties of Cubic Aluminum Nitride under Certain Pressure |
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| Authors: | ZHANG Shu-huaa LIU Fu-tib c CHENG Xiao-hong |
| Institution: | c(a.Centre for Experimental and Teaching Resource Management;b.Yibin Computational Physics Key Laboratory of Sichuan Province;c.Physics and Electronic Engineering Academy,Yibin University,Yibin 644000,China) |
| Abstract: | By the first-principles plane-wave ultra-soft pseudo-potential method of density functional theory,electronic structure,elastic constants and thermodynamic properties of Cubic Aluminum Nitride under the pressure(0~30GPa) had been studied,based on the optimized structure.The result of calculation was obtained: with the increasing of pressure,and the lattice parameter was decreased,and the elastic constants,the bulk modulus and the Debye temperature were increased,and the energy gap rose until 5.117eV when the pressure increased to 7GPa,then decreased. |
| Keywords: | Aluminum Nitride electronic structure elastic Debye temperature thermodynamic properties |
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