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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)
Original language description
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
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
BO - Biophysics
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)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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