Local ordering and interatomic bonding in magnetostrictive Fe0.85Ga0.15X (X=Ni,Cu,Co,La) alloy
Inerbaev T.M. Abuova A. Kawazoe Y. Umetsu R.
1 February 2022Elsevier B.V.
Computational Materials Science
2022#202
The electronic structure of doped Fe–Ga alloy is investigated theoretically using methods of the density functional theory. The work aims to uncover the difference in the materials magnetostrictive properties when doping with transition metals or La as the simplest representative of rare-earth elements. The effect understudy was investigated by considering the change in two features of the electronic structure caused by doping: the density of d-states on Fe atoms and the nature of the Fe–Fe bonding near the doping atom. The transition metal atoms are surrounded by Fe atoms with a low-density d-states, eliminating the doping effect. The interatomic bonds of transition metals with the nearest Fe atoms have an antibonding character, while bonds between Fe atoms of the first and second coordination spheres are more binding than in an undoped alloy. This effect leads to magnetostriction decrease. In the La-doped alloy, the opposite picture is found. An increase in magnetostriction should occur due to the enhancement of the antibonding character of bonds between Fe atoms in the first and second coordination spheres of the dopant.
Computer modeling , Doping , Fe–Ga alloy , Magnetostriction
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Sobolev Institute of Geology and Minerology, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
L.N. Gumilyov Eurasian National University, Nur-Sultan, 010008, Kazakhstan
New Industry Creation Hatchery Center, Tohoku University, 4-4-6 Aramaki-aza-Aoba, Aoba-ku, Sendai, 980-8579, Japan
Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, 603203, Tamil Nadu, India
School of Physics, Institute of Science, Suranaree University of Technology, 111 University Avenue, Nakhon Ratchasima, 30000, Thailand
Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan
Sobolev Institute of Geology and Minerology
L.N. Gumilyov Eurasian National University
New Industry Creation Hatchery Center
Physics and Nanotechnology
School of Physics
Institute for Materials Research
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