(Cu/Ag)GaS2 are technologically important chalcopyrite semiconductors for their large birefringence coefficients. Their use in the non-linear optics is mostly due to the presence in the crystallographic structure of different cations that characterise their non-cubic phase. In this work we compare the theoretical ab-initio results obtained in full-potential FLAPW method with very refined experimental data obtained with accurate X-ray analysis. In particular we focus our attention on the electronic distribution along the significative bonding direction connecting the three atoms.

An experimental and theoretical analysis of Cu/Ag chalcopyrites

CONTINENZA, Alessandra;
1998-01-01

Abstract

(Cu/Ag)GaS2 are technologically important chalcopyrite semiconductors for their large birefringence coefficients. Their use in the non-linear optics is mostly due to the presence in the crystallographic structure of different cations that characterise their non-cubic phase. In this work we compare the theoretical ab-initio results obtained in full-potential FLAPW method with very refined experimental data obtained with accurate X-ray analysis. In particular we focus our attention on the electronic distribution along the significative bonding direction connecting the three atoms.
1998
0-7503-0438-3
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/24489
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