第一性原理电子、弹性和光学研究立方氮化镓。
First-principle electronic, elastic, and optical study of cubic gallium nitride.
机构信息
Research Centre of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, People's Republic of China.
出版信息
J Phys Chem A. 2011 Jun 23;115(24):6622-8. doi: 10.1021/jp201495e. Epub 2011 May 23.
The ab initio pseudopotential (PP) method within the generalized gradient approximation (GGA) has been used to investigate the electronic, elastic constants, and optical properties of zinc-blende GaN. An underestimated band gap along with higher DOS and squeezed energy bands around the fermi level is obtained. The d-band effect is briefly discussed for electronic band structure calculations. With the help of elastic constants, acoustic wave speeds are calculated in [100], [110], and [111] planes. The dielectric constant, refractive index, and its pressure coefficient are well illustrated. The effect of hydrostatic pressure is explicated for all these properties. The results of the present study are evaluated with the existing experimental and first-principle calculations.
我们采用基于广义梯度近似（GGA）的第一性原理赝势（PP）方法，研究了闪锌矿 GaN 的电子结构、弹性常数和光学性质。计算得到的能带隙值被低估，而在费米能级附近的态密度和能带则更为紧凑。我们简要讨论了 d 带效应对电子能带结构计算的影响。通过弹性常数的计算，我们得到了在[100]、[110]和[111]平面上的声波速度。此外，我们还详细地阐述了介电常数、折射率及其压力系数。我们还说明了这些性质的静压效应。我们将本研究的结果与现有的实验和第一性原理计算进行了评估。
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