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Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4

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Main Authors: Bouhemadou, A., Yarub K.A, Al-Douri, Khenata, R., Haddadi, K.
Format: Article
Language:English
Published: Springer Verlag 2010
Subjects:
Bulk modulus
Cell volume
Density of state
Density-functional methods
Dielectric functions
Electron energy loss
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/8903
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spelling my.unimap-89032010-08-20T07:57:15Z Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4 Bouhemadou, A. Yarub K.A, Al-Douri Khenata, R. Haddadi, K. Bulk modulus Cell volume Density of state Density-functional methods Dielectric functions Electron energy loss Link to publisher's homepage at http://www.springerlink.com/ We have investigated the structural, elastic, electronic, optical and thermal properties of c-SiGe2N4 by using the ultrasoft pseudopotential density functional method within the generalized gradient approximation. The calculated structural parameters, including the lattice constant, the internal free parameter, the bulk modulus and its pressure derivative are in agreement with the available data. The independent elastic constants and their pressure dependence, calculated using the static finite strain technique, satisfy the requirement of mechanical stability, indicating that c-SiGe2N4 compound could be stable. We derive the shear modulus, Young's modulus, Poisson's ratio and Lamé's coefficients for ideal polycrystalline c-SiGe2N4 aggregate in the framework of the Voigt-Reuss-Hill approximation. We estimate the Debye temperature of this compound from the average sound velocity. Band structure, density of states, Mulliken charge populations and pressure coefficients of energy band gaps are investigated. Furthermore, in order to understand the optical properties of c-SiGe2N4, the dielectric function, refractive index, extinction coefficient, optical reflectivity and electron energy loss are calculated for radiation up to 40 eV. Thermal effects on some macroscopic properties of c-SiGe2N4 are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0-40 GPa and 0-2000 K. For the first time, the numerical estimates of the elastic constants and related parameters, and the thermal properties are performed for c-SiGe2N4. 2010-08-20T07:57:15Z 2010-08-20T07:57:15Z 2009-09 Article European Physical Journal B, vol.71(2), September 2009, pages 185-194 1434-6028 http://www.springerlink.com/content/423754328428r250/ http://hdl.handle.net/123456789/8903 en Springer Verlag
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Bulk modulus
Cell volume
Density of state
Density-functional methods
Dielectric functions
Electron energy loss
spellingShingle Bulk modulus
Cell volume
Density of state
Density-functional methods
Dielectric functions
Electron energy loss
Bouhemadou, A.
Yarub K.A, Al-Douri
Khenata, R.
Haddadi, K.
Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
description Link to publisher's homepage at http://www.springerlink.com/
format Article
author Bouhemadou, A.
Yarub K.A, Al-Douri
Khenata, R.
Haddadi, K.
author_facet Bouhemadou, A.
Yarub K.A, Al-Douri
Khenata, R.
Haddadi, K.
author_sort Bouhemadou, A.
title Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
title_short Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
title_full Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
title_fullStr Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
title_full_unstemmed Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
title_sort structural, elastic, electronic, optical and thermal properties of c-sige2n4
publisher Springer Verlag
publishDate 2010
url http://dspace.unimap.edu.my/xmlui/handle/123456789/8903
_version_ 1643789289475014656
score 13.22586

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