Effect of local environment on moment formation in iron silicides

JOURNAL OF ALLOYS AND COMPOUNDS

卷:695

Article

Zamkova, N. G.¹  Zhandun, V. S.¹  Ovchinnikov, S. G.^1,2  Sandalov, I. S.¹ 

[1] Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Akademgorodok 50, Krasnoyarsk 660036, Russia

[2] Natl Res Nucl Univ MEPhI, Kashurskoe Sh 31, Moscow 115409, Russia

关键词: Ab initio calculations;    Multiorbital model;    Iron silicides;    Magnetic properties;    Spin-crossover;   

DOI  :  10.1016/j.jallcom.2016.10.248

来源: Elsevier

【 摘 要 】

The effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi(1-x) alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

Free