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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

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Continuities

O - Projekt operacniho programu

Publication year

2017

Confidentiality

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

Name of the periodical

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

ISSN

0304-8853

e-ISSN

—

Volume of the periodical

441

Issue of the periodical within the volume

1 November 2017

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

11

Pages from-to

113-123

UT code for WoS article

000408015500017

EID of the result in the Scopus database

2-s2.0-85019630862