First principles study of magnetic and electronic properties of A2BB'O6 (A = Ba, Sr) (BB0 = FeRe, MnMo, and MnRe) double perovskites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932212" target="_blank" >RIV/49777513:23640/17:43932212 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2017.05.035" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2017.05.035</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2017.05.035" target="_blank" >10.1016/j.jmmm.2017.05.035</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First principles study of magnetic and electronic properties of A2BB'O6 (A = Ba, Sr) (BB0 = FeRe, MnMo, and MnRe) double perovskites

Popis výsledku v původním jazyce

Full-potential linearized augmented plane wave (FP-LAPW) method is applied to calculate the structural, electronic and magnetic properties of A2BB0O6 (A = Ba, Sr) and (BB0 = FeRe, MnMo, and MnRe). The structural properties in cubic phase are studied at optimized volume. Electronic band structures are calculated by using the most efficient modified generalized gradient approximation for both spin-channels. This revealed that these materials have metallic behavior while some revealed half metallic behavior in generalized gradient approximation plus Hubbard parameter (GGA+U). Spin orbit (SO) coupling effects added to GGA+U reveal that all the compounds have semiconducting nature in both spin channels. Density of states shows that valence band has the majority O-2p state character while conduction band is dominated by the Fe/Re, Mn/Mo, and Mn/re-d state. The evaluated magnetic moment shows the utility of these compounds for the spintronics applications

Název v anglickém jazyce

First principles study of magnetic and electronic properties of A2BB'O6 (A = Ba, Sr) (BB0 = FeRe, MnMo, and MnRe) double perovskites

Popis výsledku anglicky

Full-potential linearized augmented plane wave (FP-LAPW) method is applied to calculate the structural, electronic and magnetic properties of A2BB0O6 (A = Ba, Sr) and (BB0 = FeRe, MnMo, and MnRe). The structural properties in cubic phase are studied at optimized volume. Electronic band structures are calculated by using the most efficient modified generalized gradient approximation for both spin-channels. This revealed that these materials have metallic behavior while some revealed half metallic behavior in generalized gradient approximation plus Hubbard parameter (GGA+U). Spin orbit (SO) coupling effects added to GGA+U reveal that all the compounds have semiconducting nature in both spin channels. Density of states shows that valence band has the majority O-2p state character while conduction band is dominated by the Fe/Re, Mn/Mo, and Mn/re-d state. The evaluated magnetic moment shows the utility of these compounds for the spintronics applications

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2017

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

441

Číslo periodika v rámci svazku

1 November 2017

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

113-123

Kód UT WoS článku

000408015500017

EID výsledku v databázi Scopus

2-s2.0-85019630862