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A Theoretical and Experimental Study of the Chemical Bonding in AgGaS2

Published online by Cambridge University Press:  15 February 2011

Alessandra Continenza
Affiliation:
INFM-Physics Dept., University of L'Aquila, Italy
Teresa M. de Pascale
Affiliation:
INFM-Physics Dept., University of Cagliari, Italy, franco@sparclO.unica.it
Franco Meloni
Affiliation:
INFM-Physics Dept., University of Cagliari, Italy, franco@sparclO.unica.it
Marina Serra
Affiliation:
INFM-Physics Dept., University of Cagliari, Italy, franco@sparclO.unica.it
Ali Shaukat
Affiliation:
Physics Dept., Punjab University of Lahore, Pakistan
Hans Burzlaff
Affiliation:
Inst. of Physics, University of Erlangen, Germany
Roland Spengler
Affiliation:
Inst. of Physics, University of Erlangen, Germany
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Abstract

AgGaS2 is a technologically important semiconductor for its large birefringence coefficient. In this work we compare the theoretical ab-initio all-electron FLAPW results with very refined experimental data obtained with accurate X-ray analysis. In particular we focus our attention to the electronic distribution along the significative bonding directions connecting the three different atoms. Furthermore, the charge density contours around Ag provide a clear evidence of the contribution of its d orbitals to the chemical bond.

Type
Research Article
Copyright
Copyright © Materials Research Society 1997

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