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First-Principles Calculations of Nonlinear Optical Response Functions in Semiconductors

Published online by Cambridge University Press:  15 February 2011

Sergey N. Rashkeev  and
Walter R. L. Lambrecht
Sergey N. Rashkeev
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

We present our implementation of the length-gauge formalism of Sipe and coworkers (Phys. Rev. B 48, 11705 (1993); ibid 52, 14636 (1995)) using the linearized muffin-tin orbital (LMTO) method and discuss its application to the calculation of second order response functions. The importance of gap corrections beyond LDA is discussed. As primary application, we discuss the second harmonic generation (SHG) coefficients of the SiC polytypes and of the chalcopyrites of both the II-IV-V2 and I-III-VI2 families. These examples illustrate the relation of the second order response function to the modification of the crystal structure and chemical substitutions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 137
Copyright
Copyright © Materials Research Society 2000

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