Structural, chemical bonding, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni) compounds

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921992" target="_blank" >RIV/49777513:23640/14:43921992 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.commatsci.2013.12.054" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2013.12.054</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2013.12.054" target="_blank" >10.1016/j.commatsci.2013.12.054</a>

Result language

angličtina

Original language name

Structural, chemical bonding, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni) compounds

Original language description

KMF3 (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are investigated using the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The calculated structural parameters agree well with the experimental measurements. From the elastic properties, it is inferred that these compounds are elastically stable. Moreover, KMnF3 is found to be ductile in nature while the remaining compounds are brittle. The results of the electronic band structure show that KMnF3 and KNiF3 are indirect band gap semiconductors in both spin channels, while KFeF3 and KCoF3 are half metallic, being semiconductors with majority spin channel and metals with spin minority channel. The bonding behavior of the studied compounds is expressed as a combination of covalent-ionic behavior. The magnetic study

Czech name

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Czech description

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Type

J_x - 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

Name of the periodical

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Volume of the periodical

85

Issue of the periodical within the volume

1.dubna 2014

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

402-408

UT code for WoS article

000331724000049

EID of the result in the Scopus database

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