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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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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

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

85

Číslo periodika v rámci svazku

1.dubna 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

402-408

Kód UT WoS článku

000331724000049

EID výsledku v databázi Scopus

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