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Crystals, volume 11, issue 10, pages 1257
Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences
Publication type: Journal Article
Publication date: 2021-10-18
Inorganic Chemistry
General Chemical Engineering
Condensed Matter Physics
General Materials Science
Abstract
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.
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Gumarova I. et al. Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences // Crystals. 2021. Vol. 11. No. 10. p. 1257.
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Gumarova I., Gumarov A. I., Khaibullin R., Tagirov L. Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences // Crystals. 2021. Vol. 11. No. 10. p. 1257.
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TY - JOUR
DO - 10.3390/cryst11101257
UR - https://doi.org/10.3390%2Fcryst11101257
TI - Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences
T2 - Crystals
AU - Gumarova, Irina
AU - Gumarov, A I
AU - Khaibullin, R.I.
AU - Tagirov, L.R.
PY - 2021
DA - 2021/10/18 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 1257
IS - 10
VL - 11
SN - 2073-4352
SN - 0172-5076
ER -
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@article{2021_Gumarova,
author = {Irina Gumarova and A I Gumarov and R.I. Khaibullin and L.R. Tagirov},
title = {Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences},
journal = {Crystals},
year = {2021},
volume = {11},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {oct},
url = {https://doi.org/10.3390%2Fcryst11101257},
number = {10},
pages = {1257},
doi = {10.3390/cryst11101257}
}
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Gumarova, Irina, et al. “Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences.” Crystals, vol. 11, no. 10, Oct. 2021, p. 1257. https://doi.org/10.3390%2Fcryst11101257.