First-Principle Electronic, Elastic, and Optical Study of Cubic Gallium Nitride

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• 作者：Zahid Usman ; Chuanbao Cao ; Ghulam Nabi ; Dou Yan Kun ; Waheed S. Khan ; Tariq Mehmood ; Sajad Hussain
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：June 23, 2011
• 年：2011
• 卷：115
• 期：24
• 页码：6622-6628
• 全文大小：900K
• 年卷期：v.115,no.24(June 23, 2011)
• ISSN：1520-5215

文摘

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.