Optical properties of strontium monochalcogenides from first principles

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M. Dadsetani
Physics Department, University of Isfahan, Isfahan, Iran and Physics Department, Lorestan University, Lorestan, Iran

A. Pourghazi
Physics Department, University of Isfahan, Isfahan, Iran

Received 4 November 2005; revised 10 January 2006; published 1 May 2006

Opticalproperties of strontium monochalcogenide compounds SrX (X=Se, Se, and Te)in NaCl crystal structure are calculated using the band structureresults obtained through the full potential linearized augmented plane wavemethod. The exchange-correlation potential is treated by the generalized gradientapproximation (GGA) within the scheme of J. P. Perdew, K.Burke, and M. Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)].Also we have used Engel and Vosko GGA formalism [E.Engel and S. H. Vosko, Phys. Rev. B. 47, 13164(1993)] to improve the band gap results. The real andimaginary parts of the dielectric function epsilon ( omega ), the optical absorptioncoefficient I( omega ), the reflectivity R( omega ) and the energy loss functionare calculated. The calculated results show good agreement with theavailable experimental results, particularly in the low energy region ofthe spectra. Furthermore, the interband transitions responsible for the structuresin the spectra are specified. It is shown that thechalcogen p states and Sr 4d states play the majorrole in optical transitions as initial and final states, respectively.The effect of the spin-orbit coupling on the optical propertiesis also investigated and found to be quite small, especiallyin the low energy region.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.195102
DOI:	10.1103/PhysRevB.73.195102
PACS:	71.15.-m 71.15.-m Methods of electronic structure calculations (condensed matter) YEAR: 2006
KEYWORDS:	strontium compounds, ab initio calculations, band structure, APW calculations, exchange interactions (electron), dielectric function, absorption coefficients, reflectivity, spin-orbit interactions

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