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First-principle calculations of optical and phonon properties of wurtzite gallium nitride

机译:五氮石氮化镓光学和声子特性的第一原理计算

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In this paper, we have been studied the optical properties such as refractive index n(ω), absorption coefficient α(ω), and dielectric constant of wurtzite (WZ) GaN semiconductor using the plane-wave pseudopotential method within density functional theory (DFT). We have also been calculated the optical phonon modes using phonon calculation on Cambridge Serial Total Energy Package (CASTEP) software at 0 GPa. The calculated values of all above parameters are compared with the available experimental values and the values reported by different workers. A fairly good agreement has been found between them.
机译:在本文中,我们已经研究了使用密度函数理论(DFT)内的平面波伪能量方法(DFT)的折射率N(ω),吸收系数α(ω),吸收系数α(ω),吸收系数α(ω)和介电常数(Wutzite(WZ)GaN半导体)(DFT )。我们还通过0GPA在剑桥串行总能量包(Castep)软件上使用声子计算来计算光学声音模式。将所有上述参数的计算值与可用的实验值进行比较,以及不同工人报告的值。他们之间发现了一个相当愉快的一致。

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