We compute the optical properties of the (110) surface of gallium arsenide within the first-principles density-functional theory local-density approximation scheme, using norm-conserving pseudopotentials. Starting from the surface electronic structure calculation, we analyze the imaginary part of the theoretical dielectric function, separating surface and bulk contributions. The effects of the nonlocality of the pseudopotential are studied, by working both in the transverse gauge (neglecting them) and in the longitudinal gauge (where they are automatically included). The two calculations, although giving different dielectric functions, yield the same reflectance anisotropy, which compares well with experimental data and with previous theoretical results.

Ab initio calculation of the reflectance anisotropy of GaAs(110) / O. Pulci, G. Onida, R. Del Sole, A. Shkrebtii. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 58:4(1998), pp. 1922-1927.

Ab initio calculation of the reflectance anisotropy of GaAs(110)

G. Onida
Secondo
;
1998

Abstract

We compute the optical properties of the (110) surface of gallium arsenide within the first-principles density-functional theory local-density approximation scheme, using norm-conserving pseudopotentials. Starting from the surface electronic structure calculation, we analyze the imaginary part of the theoretical dielectric function, separating surface and bulk contributions. The effects of the nonlocality of the pseudopotential are studied, by working both in the transverse gauge (neglecting them) and in the longitudinal gauge (where they are automatically included). The two calculations, although giving different dielectric functions, yield the same reflectance anisotropy, which compares well with experimental data and with previous theoretical results.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/192211
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