Cover Image

DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2

Link to publisher's homepage at http://www.elsevier.com/

Saved in:
Bibliographic Details
Main Authors: Zeyad A., Alahmed, Ali Hussain, Reshak, Prof. Dr.
Other Authors: zalahmed@ksu.edu.sa
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
α-Sr2GeN2
β-Sr2GeN2
Ab initio calculations
Inorganic materials
Optical constants
Ternary nitride
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32604
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.unimap-32604
record_format dspace
spelling my.unimap-326042014-03-11T08:24:34Z DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2 Zeyad A., Alahmed Ali Hussain, Reshak, Prof. Dr. zalahmed@ksu.edu.sa maalidph@yahoo.co.uk α-Sr2GeN2 β-Sr2GeN2 Ab initio calculations Inorganic materials Optical constants Ternary nitride Link to publisher's homepage at http://www.elsevier.com/ The existence of α-Sr2GeN2 and β-Sr 2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) is used for the exchange and correlation potential to calculate the optimized parameters of the structures. Our results confirm the previous observation of the atomic positions and lattice parameters for both crystals. The values of the unit cell volume of α- and β-Sr2GeN2 are in good agreement with the experimental values. The local density approximation (LDA), (GGA), the Engel-Vosko GGA approximation (EV-GGA) and the modified Becke-Johnson method (mBJ) were used to calculate the electronic and optical properties. Our results show that α-Sr2GeN2 has a small band gap of about 0.0 eV (LDA), 0.050 eV (GGA), 0.210 eV (EVGGA) and 0.268 eV (mBJ) while β-Sr2GeN2 has energy band gap of about 0.10 eV (EVGGA) and 0.15 eV (mBJ). Additionally, optical dielectric constants were calculated for both ternary compounds. We believe that the current study can provide more information to understand the properties of these ternary nitrides. 2014-03-11T08:24:34Z 2014-03-11T08:24:34Z 2013-05-15 Article Journal of Alloys and Compounds, vol. 559, 2013, pages 181-187 0925-8388 http://www.sciencedirect.com/science/article/pii/S0925838813001084 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32604 en Elsevier B.V.
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 α-Sr2GeN2
β-Sr2GeN2
Ab initio calculations
Inorganic materials
Optical constants
Ternary nitride
spellingShingle α-Sr2GeN2
β-Sr2GeN2
Ab initio calculations
Inorganic materials
Optical constants
Ternary nitride
Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
description Link to publisher's homepage at http://www.elsevier.com/
author2 zalahmed@ksu.edu.sa
author_facet zalahmed@ksu.edu.sa
Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
format Article
author Zeyad A., Alahmed
Ali Hussain, Reshak, Prof. Dr.
author_sort Zeyad A., Alahmed
title DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
title_short DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
title_full DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
title_fullStr DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
title_full_unstemmed DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
title_sort dft calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-sr2gen2 and β-sr2gen2
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32604
_version_ 1643796931039723520
score 13.222552

Similar Items