Efficient ab-initio method for the calculation of frequency dependent non-linear optical response in semiconductors: application to second harmonic generation
Efficient ab-initio method for the calculation of frequency dependent non-linear optical response in semiconductors: application to second harmonic generation
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发表时间：
1997-09
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通讯作者：
S. Rashkeev;W. Lambrecht;B. Segall
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作者：
S. Rashkeev;W. Lambrecht;B. Segall
本文给出了阿韦萨和Sipe长度规范方法在独立粒子近似下计算全频率相关二次谐波的LMTO实现。它适用于GaAs，GaP，3C-SiC，c-BN和纤锌矿以及锌掺杂GaN和AlN。讨论了使用修正LDA的误差的ESTA的运营商，并比较了另一种方法，其中的哈密顿量被纠正。后者被认为是优越的上级。分解在欧米茄和2欧米茄谐振和带内和带间的贡献，并在特定的带到带的贡献。
A LMTO implementation of Aversa and Sipe's length-gauge formalism for calculating the full frequency dependent second-harmonic generation in the independent particle approximation is presented. It is applied to GaAs, GaP, 3C-SiC, c-BN and wurtzite and zincblende GaN and AlN. The use of the scissor's operator for correcting LDA errors is discussed and compared to an alternative approach in which the Hamiltonian is corrected. The latter is found to be superior. Decomposition in omega and 2 omega resonances and in intra- and inter-band contributions and in specific band-to-band contributions are presented.