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Pressure‐induced sp ferromagnetism in electride‐like elemental potassium from first‐principles
Author(s) -
Dong Shengjie,
Zhao Hui
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350151
Subject(s) - ferromagnetism , condensed matter physics , density functional theory , atomic orbital , spin polarization , electronic structure , materials science , fermi level , electronic band structure , electron , chemistry , computational chemistry , physics , quantum mechanics
Electronic, magnetic, and structural properties of a potential sp ferromagnetic material, i.e., pressure‐induced electride‐like phases of elemental potassium with open simple cubic structure, are analyzed using first‐principles calculation based on density‐functional theory. Analysis of the electronic structure illuminates that ferromagnetism of the present material originates in the spin polarization of the pseudo‐anions. Furthermore, the computational results demonstrate that the geometry‐dependence Stoner‐type ferromagnetism is related to the strength of ionicity, the existence of flat‐band, the consideration of d orbitals, the presence of pseudo‐anions containing a substantial fraction of an electron, and the appearance of spin‐resolved Fermi surface topological transition.