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Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂

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Main Authors: Guechi, N., Abdelmadjid, Bouhemadou, S., Bin-Omran, M., Chegaar, Yarub, Al-Douri, Assoc. Prof. Dr., Rabah, Khenata, Prof. Dr., A., Bourzami
Other Authors: abdelmadjidbouhemadou@gmail.com
Format: Article
Language:English
Published: Elsevier 2014
Subjects:
Zintl phase BaIn₂P₂
Ab initio calculations
Elastic moduli
Electronic properties
Optical constants
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35522
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spelling my.unimap-355222014-06-15T13:34:26Z Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ Guechi, N. Abdelmadjid, Bouhemadou S., Bin-Omran M., Chegaar Yarub, Al-Douri, Assoc. Prof. Dr. Rabah, Khenata, Prof. Dr. A., Bourzami abdelmadjidbouhemadou@gmail.com Zintl phase BaIn₂P₂ Ab initio calculations Elastic moduli Electronic properties Optical constants Link to publisher's homepage at http://www.journals.elsevier.com The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ using a pseudopotential plane-wave method in the framework of density functional theory within the generalized gradient approximation. The calculated lattice constants and internal coordinates are in very good agreement with the experimental findings. Independent single-crystal elastic constants as well as numerical estimations of the bulk modulus, the shear modulus, Young's modulus, Poisson's ratio, Pugh's indicator of brittle/ductile behaviour and the Debye temperature for the corresponding polycrystalline phase were obtained. The elastic anisotropy of BaIn₂P₂ was investigated using three different indexes. The calculated electronic band structure and the total and site-projected l-decomposed densities of states reveal that this compound is a direct narrow-band-gap semiconductor. Under the influence of hydrostatic pressure, the direct D–D band gap transforms into an indirect B-D band gap at 4.08 GPa, then into a B–Γ band gap at 10.56 GPa. Optical macroscopic constants, namely, the dielectric function, refractive index, extinction coefficient, reflectivity coefficient, absorption coefficient and energy-loss function, for polarized incident radiation along the [100], [010] and [001] directions were investigated. 2014-06-15T13:34:26Z 2014-06-15T13:34:26Z 2014-03 Article Solid State Sciences, vol.29, 2014, pages 12–23 1293-2558 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35522 http://www.sciencedirect.com/science/article/pii/S1293255814000041 10.1016/j.solidstatesciences.2014.01.001 en Elsevier
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 Zintl phase BaIn₂P₂
Ab initio calculations
Elastic moduli
Electronic properties
Optical constants
spellingShingle Zintl phase BaIn₂P₂
Ab initio calculations
Elastic moduli
Electronic properties
Optical constants
Guechi, N.
Abdelmadjid, Bouhemadou
S., Bin-Omran
M., Chegaar
Yarub, Al-Douri, Assoc. Prof. Dr.
Rabah, Khenata, Prof. Dr.
A., Bourzami
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
description Link to publisher's homepage at http://www.journals.elsevier.com
author2 abdelmadjidbouhemadou@gmail.com
author_facet abdelmadjidbouhemadou@gmail.com
Guechi, N.
Abdelmadjid, Bouhemadou
S., Bin-Omran
M., Chegaar
Yarub, Al-Douri, Assoc. Prof. Dr.
Rabah, Khenata, Prof. Dr.
A., Bourzami
format Article
author Guechi, N.
Abdelmadjid, Bouhemadou
S., Bin-Omran
M., Chegaar
Yarub, Al-Douri, Assoc. Prof. Dr.
Rabah, Khenata, Prof. Dr.
A., Bourzami
author_sort Guechi, N.
title Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
title_short Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
title_full Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
title_fullStr Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
title_full_unstemmed Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
title_sort structural, elastic, electronic and optical properties of the newly synthesized monoclinic zintl phase bain₂p₂
publisher Elsevier
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35522
_version_ 1643797830927646720
score 13.222552

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