Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922857" target="_blank" >RIV/49777513:23640/14:43922857 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.06.048" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.06.048</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.06.048" target="_blank" >10.1016/j.jmmm.2014.06.048</a>

Result language
angličtina
Original language name
Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach
Original language description
Electronic structure and magnetic properties of the three different samples of BiMn2O5, are calculated using the density functional theory (DFT). These samples have different Bi=Mn concentration. For simplicity, we suggest to call them as A, B and C. Thecalculated band structures show half metallicity for all samples, and possess 100% spin polarization at the Fermi level. The spin up/down density of states are calculated using Engel-Vosko generalized gradient approximation (EV-GGA). We have discussed the effect of Mn magnetic moment (mýB) on the electronic and magnetic properties of the entire samples. The temperature dependent thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient and power factor are also calculated,employing the Boltzmann transport theory under the BoltzTraP code. Our results indicated that these properties are strongly dependent on Bi=Mn concentration.
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
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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