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.
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.
出处
《宜宾学院学报》
2012年第6期43-46,共4页
Journal of Yibin University
关键词
氮化铝
电子结构
弹性
德拜温度
热力学性质
Aluminum Nitride
electronic structure
elastic
Debye temperature
thermodynamic properties
