First-principles calculations of nonlinear optical response functions in semiconductors

Sergey Rashkeev, W. R L Lambrecht

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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-V 2 and I-III-VI 2 families. These examples illustrate the relation of the second order response function to the modification of the crystal structure and chemical substitutions.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsE.L. Shirley, J.R. Chelikowsky, S.G. Louie, G. Martinez
Pages137-148
Number of pages12
Volume579
Publication statusPublished - 2000
Externally publishedYes
EventOptical Properties of Materials - Boston, MA, United States
Duration: 30 Nov 19992 Dec 1999

Other

OtherOptical Properties of Materials
CountryUnited States
CityBoston, MA
Period30/11/992/12/99

Fingerprint

Semiconductor materials
Tin
Harmonic generation
Gages
Substitution reactions
Crystal structure
chalcopyrite

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Rashkeev, S., & Lambrecht, W. R. L. (2000). First-principles calculations of nonlinear optical response functions in semiconductors. In E. L. Shirley, J. R. Chelikowsky, S. G. Louie, & G. Martinez (Eds.), Materials Research Society Symposium - Proceedings (Vol. 579, pp. 137-148)

First-principles calculations of nonlinear optical response functions in semiconductors. / Rashkeev, Sergey; Lambrecht, W. R L.

Materials Research Society Symposium - Proceedings. ed. / E.L. Shirley; J.R. Chelikowsky; S.G. Louie; G. Martinez. Vol. 579 2000. p. 137-148.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Rashkeev, S & Lambrecht, WRL 2000, First-principles calculations of nonlinear optical response functions in semiconductors. in EL Shirley, JR Chelikowsky, SG Louie & G Martinez (eds), Materials Research Society Symposium - Proceedings. vol. 579, pp. 137-148, Optical Properties of Materials, Boston, MA, United States, 30/11/99.
Rashkeev S, Lambrecht WRL. First-principles calculations of nonlinear optical response functions in semiconductors. In Shirley EL, Chelikowsky JR, Louie SG, Martinez G, editors, Materials Research Society Symposium - Proceedings. Vol. 579. 2000. p. 137-148
Rashkeev, Sergey ; Lambrecht, W. R L. / First-principles calculations of nonlinear optical response functions in semiconductors. Materials Research Society Symposium - Proceedings. editor / E.L. Shirley ; J.R. Chelikowsky ; S.G. Louie ; G. Martinez. Vol. 579 2000. pp. 137-148
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