Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F15%3A43888878" target="_blank" >RIV/60076658:12520/15:43888878 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S1369800115000578" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1369800115000578</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mssp.2015.01.040" target="_blank" >10.1016/j.mssp.2015.01.040</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Popis výsledku v původním jazyce

The structural stability, mechanical, electronic and thermodynamic properties of the cubic sodium based fluoro-perovskite NaXF3 (X=Mg, Zn) have been studied using density functional theory (DFT). The generalized gradient approximation of Perdew-Burke andErnzerhof (GGA-PBE) is used for modeling exchange-correlation effects. In addition, the alternative form of the GGA proposed by Engel and Vosko (GGA-EV) is also used to improve the electronic band structure calculations. The results show that both compounds are stable in the cubic Pm3m structure. From Poisson's ratio, it is inferred that cubic anti-perovskite NaXF3 are ductile in nature and that bonding is predominantly of ionic in nature. The electronic band structure calculations and bonding properties show that antiperovskites have an indirect energy band gap (M-Gamma) with a dominated ionic character. The thermal effects on thermal expansion coefficient, Debye temperature and Gruneisen parameter were predicted using the quasi-harmo

Název v anglickém jazyce

Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Popis výsledku anglicky

The structural stability, mechanical, electronic and thermodynamic properties of the cubic sodium based fluoro-perovskite NaXF3 (X=Mg, Zn) have been studied using density functional theory (DFT). The generalized gradient approximation of Perdew-Burke andErnzerhof (GGA-PBE) is used for modeling exchange-correlation effects. In addition, the alternative form of the GGA proposed by Engel and Vosko (GGA-EV) is also used to improve the electronic band structure calculations. The results show that both compounds are stable in the cubic Pm3m structure. From Poisson's ratio, it is inferred that cubic anti-perovskite NaXF3 are ductile in nature and that bonding is predominantly of ionic in nature. The electronic band structure calculations and bonding properties show that antiperovskites have an indirect energy band gap (M-Gamma) with a dominated ionic character. The thermal effects on thermal expansion coefficient, Debye temperature and Gruneisen parameter were predicted using the quasi-harmo

Druh

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

CEP obor

BO - Biofyzika

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)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Materials Science in Semiconductor Processing

ISSN

1369-8001

e-ISSN

—

Svazek periodika

33

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

127-135

Kód UT WoS článku

000351652400018

EID výsledku v databázi Scopus

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