GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885155" target="_blank" >RIV/60076658:12520/13:43885155 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0921452612009969" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0921452612009969</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physb.2012.11.008" target="_blank" >10.1016/j.physb.2012.11.008</a>

Jazyk výsledku

angličtina

Název v původním jazyce

GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)

Popis výsledku v původním jazyce

Structural and electronic properties of the cubic perovskites BaMO3 (M=Pr, Th and U) are theoretically investigated by using the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation of GGA+U is employed in the presentDFT calculations to treat the f electrons properly. The structural parameters of the compounds are also evaluated by analytical techniques. The calculated structural parameters by both techniques are found in agreement with the experimental results. Furthermore, the calculated tolerance factors confirm the experimentally observed cubic structure for all the three compounds. The evaluated critical radii of the compounds provide information about the oxygen migration energy and ion conductivity and theyalso reveals that BaPrO3 posses the highest migration energy. The spin-polarized band structures show that BaPrO3 is a wide band gap semiconductor, BaUO3 is half-metal and BaThO3 is insulator. The magnetic studies of these compounds revea

Název v anglickém jazyce

GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)

Popis výsledku anglicky

Structural and electronic properties of the cubic perovskites BaMO3 (M=Pr, Th and U) are theoretically investigated by using the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation of GGA+U is employed in the presentDFT calculations to treat the f electrons properly. The structural parameters of the compounds are also evaluated by analytical techniques. The calculated structural parameters by both techniques are found in agreement with the experimental results. Furthermore, the calculated tolerance factors confirm the experimentally observed cubic structure for all the three compounds. The evaluated critical radii of the compounds provide information about the oxygen migration energy and ion conductivity and theyalso reveals that BaPrO3 posses the highest migration energy. The spin-polarized band structures show that BaPrO3 is a wide band gap semiconductor, BaUO3 is half-metal and BaThO3 is insulator. The magnetic studies of these compounds revea

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

2013

Kód důvěrnosti údajů

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

Název periodika

Physica B - Condensed Matter

ISSN

0921-4526

e-ISSN

—

Svazek periodika

410

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

217-221

Kód UT WoS článku

000314761100038

EID výsledku v databázi Scopus

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