纤维锌矿结构GaN热力学性质的第一性原理计算(英文)

利用平面波赝势密度泛函方法,结合广义梯度近似,对纤维锌矿GaN的结构和热力学性质进行了计算,发现纤维锌矿结构GaN的最稳定的结构对应的结构参数为:u=0.3769,c/a=1.628,a=3.204,andc=5.216,所得结果与实验和其他理论的结果相符.通过准谐德拜模型,我们还成功得到了w-GaN的相对体积、热膨胀系数、热容和德拜温度等热力学量.

First-principles calculations of thermodynamic properties of GaN with wurtzite structure

The structural and thermodynamic properties of hexagonal wurtzite structure GaN(w-GaN) are calculated by using ab initio plane-wave pseudopotential density functional theory(DFT) within the generalized gradient approximation(GGA).It is found that the most stable structure of the w-GaN corresponds to u=0.3769,c/a=1.628,a=3.204 ?,and c=5.216 ?.Our results are consistent with the experimental data and other theoretical results.Through the quasi-harmonic Debey model,the normalized primitive cell volume,thermal expansion coefficient,heat capacity and Debye temperature are successfully obtained.