Cover Image

First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent agreement with the available...

Full description

Saved in:
Bibliographic Details
Main Authors: Khireddine, A., Bouhemadou, A., Alnujaim, S., Guechi, N., Bin-Omran, S., Al-Douri, Y., Khenata, R., Maabed, S., Kushwaha, A. K.
Format: Article
Published: Elsevier 2015
Subjects:
QC Physics
QD Chemistry
TN Mining engineering. Metallurgy
Online Access:http://eprints.um.edu.my/34201/
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.um.eprints.34201
record_format eprints
spelling my.um.eprints.342012022-06-17T07:37:32Z http://eprints.um.edu.my/34201/ First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba) Khireddine, A. Bouhemadou, A. Alnujaim, S. Guechi, N. Bin-Omran, S. Al-Douri, Y. Khenata, R. Maabed, S. Kushwaha, A. K. QC Physics QD Chemistry TN Mining engineering. Metallurgy We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent agreement with the available experimental counterparts, providing evidence of the reliability of the reported results. Monocrystalline elastic constants are numerically estimated and analyzed. From the monocrystalline elastic constants, a set of related properties, viz. mechanical stability, anisotropic sound velocities, polycrystalline elastic properties, including bulk modulus, shear modulus, Young?s modulus, Poisson?s ratio, average sound velocity and Debye temperature, are deduced. Crystal direction dependences of the linear compressibility and Young?s modulus are analyzed and visualized by plotting their spatial distributions. From analysis of the energy band dispersions, it is found that the title compounds are semiconductors with direct band gaps positioned in the visible sunlight spectrum in the energy window 1.271?1.285 eV. Origins of the electronic states composing the energy bands are determined using the PDOS diagrams. Effective masses of holes and electrons are numerically evaluated at the valence band and conduction band extremes towards the three major crystalline directions. Anisotropies of the hole and electron effective masses are visualized by plotting their dependencies on the crystalline direction. Frequency-dependent linear optical parameters are predicted in an energy window from 0 eV to 14 eV for incident electromagnetic radiation polarized parallel to the three principal crystalline directions. Elsevier 2015-01-05 Article PeerReviewed Khireddine, A. and Bouhemadou, A. and Alnujaim, S. and Guechi, N. and Bin-Omran, S. and Al-Douri, Y. and Khenata, R. and Maabed, S. and Kushwaha, A. K. (2015) First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba). Solid State Sciences, 114. ISSN 1293-2558, DOI https://doi.org/10.1016/j.jallcom.2014.08.143 <https://doi.org/10.1016/j.jallcom.2014.08.143>. 10.1016/j.jallcom.2014.08.143
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QC Physics
QD Chemistry
TN Mining engineering. Metallurgy
spellingShingle QC Physics
QD Chemistry
TN Mining engineering. Metallurgy
Khireddine, A.
Bouhemadou, A.
Alnujaim, S.
Guechi, N.
Bin-Omran, S.
Al-Douri, Y.
Khenata, R.
Maabed, S.
Kushwaha, A. K.
First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
description We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent agreement with the available experimental counterparts, providing evidence of the reliability of the reported results. Monocrystalline elastic constants are numerically estimated and analyzed. From the monocrystalline elastic constants, a set of related properties, viz. mechanical stability, anisotropic sound velocities, polycrystalline elastic properties, including bulk modulus, shear modulus, Young?s modulus, Poisson?s ratio, average sound velocity and Debye temperature, are deduced. Crystal direction dependences of the linear compressibility and Young?s modulus are analyzed and visualized by plotting their spatial distributions. From analysis of the energy band dispersions, it is found that the title compounds are semiconductors with direct band gaps positioned in the visible sunlight spectrum in the energy window 1.271?1.285 eV. Origins of the electronic states composing the energy bands are determined using the PDOS diagrams. Effective masses of holes and electrons are numerically evaluated at the valence band and conduction band extremes towards the three major crystalline directions. Anisotropies of the hole and electron effective masses are visualized by plotting their dependencies on the crystalline direction. Frequency-dependent linear optical parameters are predicted in an energy window from 0 eV to 14 eV for incident electromagnetic radiation polarized parallel to the three principal crystalline directions.
format Article
author Khireddine, A.
Bouhemadou, A.
Alnujaim, S.
Guechi, N.
Bin-Omran, S.
Al-Douri, Y.
Khenata, R.
Maabed, S.
Kushwaha, A. K.
author_facet Khireddine, A.
Bouhemadou, A.
Alnujaim, S.
Guechi, N.
Bin-Omran, S.
Al-Douri, Y.
Khenata, R.
Maabed, S.
Kushwaha, A. K.
author_sort Khireddine, A.
title First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
title_short First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
title_full First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
title_fullStr First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
title_full_unstemmed First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)
title_sort first-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases ae3gaas3 (ae = sr, ba)
publisher Elsevier
publishDate 2015
url http://eprints.um.edu.my/34201/
_version_ 1738510714463584256
score 13.211869

Similar Items