Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences

We present the results of ab initio studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when th...

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Bibliographic Details
Published inCrystals (Basel) Vol. 11; no. 10; p. 1257
Main Authors Piyanzina, Irina, Gumarov, Amir, Khaibullin, Rustam, Tagirov, Lenar
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.10.2021
Subjects
Alloys
Approximation
Density functional theory
DFT
Ferromagnetism
Impurities
impurity ferromagnetism
Influence
Investigations
Iron
Magnetic properties
Magnetism
Magnetization
Palladium
Pd–Fe alloy
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Summary:We present the results of ab initio studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst11101257