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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

53

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

158-168

Kód UT WoS článku

000300722900023

EID výsledku v databázi Scopus

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