投影机
形式主义(音乐)
计算机科学
狄拉克三角函数
半导体
物理
电子
电子俘获
计算物理学
算法
统计物理学
量子力学
光学
艺术
音乐剧
视觉艺术
作者
Mark E. Turiansky,Audrius Alkauskas,Manuel Engel,Georg Kresse,Darshana Wickramaratne,Julie Shen,Cyrus E. Dreyer,Chris G. Van de Walle
标识
DOI:10.1016/j.cpc.2021.108056
摘要
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. [Phys. Rev. B 90, 075202 (2014)] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Lastly, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.
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