DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
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2014
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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. |
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α-Sr2GeN2 β-Sr2GeN2 Ab initio calculations Inorganic materials Optical constants Ternary nitride |
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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 |
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Link to publisher's homepage at http://www.elsevier.com/ |
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zalahmed@ksu.edu.sa |
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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 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/32604 |
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