Physics – Condensed Matter – Materials Science
Scientific paper
1997-09-16
Physics
Condensed Matter
Materials Science
Latex 17 pages (REVTEX style) 8 postscript figures
Scientific paper
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.
Lambrecht Walter R. L.
Rashkeev Sergey N.
Segall Benjamin
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