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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

369

Číslo periodika v rámci svazku

listopad 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

234-242

Kód UT WoS článku

000340050500038

EID výsledku v databázi Scopus

—