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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885158" target="_blank" >RIV/60076658:12520/13:43885158 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0925838813001084" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0925838813001084</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2013.01.062" target="_blank" >10.1016/j.jallcom.2013.01.062</a>

Result language
angličtina
Original language name
DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: alpha-Sr2GeN2 and beta-Sr2GeN2
Original language description
The existence of alpha-Sr2GeN2 and beta-Sr2GeN2 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 alpha- and beta-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 alpha-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 beta-Sr2GeN2 has energy band gap of about 0.10 eV (E
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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