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(A),and c=5.216(A),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.

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(A), and c = 5. 216 (A). 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.作者简介：傅敏.通讯作者:E-mail:fumin215@126.com