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Ab initio prediction of half‐metallic ferromagnetic metamaterials composed of alkali metals with nitrogen
Author(s) -
Zberecki Krzysztof,
Adamowicz Leszek,
Wierzbicki Michał
Publication year - 2009
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.200945121
Subject(s) - ferromagnetism , magnetic moment , wurtzite crystal structure , ab initio , condensed matter physics , ab initio quantum chemistry methods , plane wave , lattice constant , materials science , electronic structure , density functional theory , formula unit , paramagnetism , electronic band structure , alkali metal , crystal structure , chemistry , crystallography , zinc , computational chemistry , diffraction , physics , molecule , quantum mechanics , organic chemistry , metallurgy
The first‐principles full‐potential linearized augmented plane‐wave method based on density functional theory is used to investigate electronic structure and magnetic properties of I A subgroup elements with nitrogen (LiN, NaN, KN, and RbN) in assumed three types of crystalline structure (rock salt, wurtzite, and zinc‐blende). We find that, due to the spin polarized p orbitals of N, all four compounds are half‐metallic ferromagnets with wide energy bandgaps (up to 2.0 eV). The calculated total magnetic moment in all investigated compounds for all three types of crystal structure is exactly 2.00 µ B per formula unit. The predicted half‐metallicity is robust with respect to lattice‐constant contraction. In all the cases ferromagnetic phase is energetically favored with respect to the paramagnetic one. These theoretical results extend the range of materials which are potential candidates for synthesizing new magnetic systems needed in spin electronics.