On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884020" target="_blank" >RIV/60076658:12520/12:43884020 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2011.09.021" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2011.09.021</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2011.09.021" target="_blank" >10.1016/j.commatsci.2011.09.021</a>

Result language
angličtina
Original language name
On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
Original language description
Electronic structure, bonding and optical properties of the orthorhombic oxynitrides Si2N2O and Ge2N2O are studied using the density function theory as implemented in pseudo-potential plane wave and full-potential (linearized) augmented plane wave plus local orbitals methods. Generalized gradient approximation is employed in order to determine the band gap energy. Indeed, the Si2N2O exhibits a large direct gap whereas Ge2N2O have an indirect one. Bonding is analyzed via the charge densities and Mullikenpopulation, where the role of oxygen is investigated. The analysis of the elastic constants show the mechanical stability of both oxynitrides. Their bulk and shear modulus are slightly smaller than those reported on nitrides semiconductors due to the oxygen presence. The optical properties, namely the dielectric function, optical reflectivity, refractive index and electron energy loss, are reported for radiation up to 30 eV. The phonon dispersion relation, zone-center optical mode frequ
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
BH - Optics, masers and lasers
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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