We demonstrate the potential of recently developed total-energy and electronic-structure methods for the calculation of the optical properties of real surfaces. The many-body effects are fully taken into account by a solution of the combined Dyson and Bethe-Salpeter equations. We show that an initial-value formulation of the polarization function allows an efficient numerical calculation of the optical susceptibility for large slabs consisting of many atoms. As examples we investigate GaP(001) and Si(001) surfaces covered by hydrogen. In the case of P-rich GaP(001)2 x 2-H surfaces the low-energy region of the reflectance anisotropy (RA) is dominated by electron-hole pair excitations in surface states. Surface-induced modifications of bulk excitons near the E-1 and E-2 transitions are responsible for the RA of the monohydride Si(001)2 x 1-H surface. (C) 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Bechstedt, F., DEL SOLE, R., Glutsch, S., Hahn, P., Pulci, O., Schmidt, W. (2003). Many-body and overlayer effects on surface optical properties. In PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (pp.469-479) [10.1002/pssb.200303827].
Many-body and overlayer effects on surface optical properties
DEL SOLE, RODOLFO;PULCI, OLIVIA;
2003-01-01
Abstract
We demonstrate the potential of recently developed total-energy and electronic-structure methods for the calculation of the optical properties of real surfaces. The many-body effects are fully taken into account by a solution of the combined Dyson and Bethe-Salpeter equations. We show that an initial-value formulation of the polarization function allows an efficient numerical calculation of the optical susceptibility for large slabs consisting of many atoms. As examples we investigate GaP(001) and Si(001) surfaces covered by hydrogen. In the case of P-rich GaP(001)2 x 2-H surfaces the low-energy region of the reflectance anisotropy (RA) is dominated by electron-hole pair excitations in surface states. Surface-induced modifications of bulk excitons near the E-1 and E-2 transitions are responsible for the RA of the monohydride Si(001)2 x 1-H surface. (C) 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
