We show the application of an efficient numerical scheme to obtain the independent-particle dynamic polarizability matrix chi(0)(r,r[prime],omega), a key quantity in modern ab initio excited-state calculations. The method has been applied to the study of the optical response of a realistic oxidized silicon surface, including the effects of crystal local fields. The latter are shown to substantially increase the surface optical anisotropy in the energy range below the bulk band gap. Our implementation in a large-scale ab initio computational code allows us to make a quantitative study of the CPU time scaling with respect to the system size, and demonstrates the real potential of the method for the study of excited states in large systems.

Optical properties of real surfaces : local-field effects at oxidized Si(100)(2×2) computed with an efficient numerical scheme / L. Caramella, G. Onida, F. Finocchi, L. Reining, F. Sottile. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 75:20(2007), pp. 205405.205405-1-205405.205405-9. [10.1103/PhysRevB.75.205405]

Optical properties of real surfaces : local-field effects at oxidized Si(100)(2×2) computed with an efficient numerical scheme

L. Caramella
Primo
;
G. Onida
Secondo
;
2007

Abstract

We show the application of an efficient numerical scheme to obtain the independent-particle dynamic polarizability matrix chi(0)(r,r[prime],omega), a key quantity in modern ab initio excited-state calculations. The method has been applied to the study of the optical response of a realistic oxidized silicon surface, including the effects of crystal local fields. The latter are shown to substantially increase the surface optical anisotropy in the energy range below the bulk band gap. Our implementation in a large-scale ab initio computational code allows us to make a quantitative study of the CPU time scaling with respect to the system size, and demonstrates the real potential of the method for the study of excited states in large systems.
Silicon ; elemental semiconductors ; oxidation ; ab initio calculations ; excited states ; crystal field interactions ; energy gap ; surface structure ; surface states
Settore FIS/03 - Fisica della Materia
2007
http://link.aps.org/abstract/PRB/v75/e205405
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/35479
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