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.

Pulci, O., Onida, G., DEL SOLE, R., Shkrebtii, A. (1998). Ab initio calculation of the reflectance anisotropy of GaAs(110). PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 58(4), 1922-1927 [10.1103/PhysRevB.58.1922].

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

PULCI, OLIVIA;ONIDA, GIOVANNI;DEL SOLE, RODOLFO;
1998-01-01

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.
1998
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - FISICA DELLA MATERIA
English
Pulci, O., Onida, G., DEL SOLE, R., Shkrebtii, A. (1998). Ab initio calculation of the reflectance anisotropy of GaAs(110). PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 58(4), 1922-1927 [10.1103/PhysRevB.58.1922].
Pulci, O; Onida, G; DEL SOLE, R; Shkrebtii, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/174765
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