Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F09%3A00342932" target="_blank" >RIV/67179843:_____/09:00342932 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

Popis výsledku v původním jazyce

SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energyband gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA.

Název v anglickém jazyce

Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

Popis výsledku anglicky

SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energyband gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA.

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Physics Letters. A

ISSN

0375-9601

e-ISSN

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Svazek periodika

27-28

Číslo periodika v rámci svazku

373

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000267348900017

EID výsledku v databázi Scopus

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