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Spin‐polarized electronic structure of Mn–IV–V 2 chalcopyrites
Author(s) -
Naveh Doron,
Kronik Leeor
Publication year - 2006
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.200666806
Subject(s) - spintronics , ferromagnetism , spin polarization , condensed matter physics , chalcopyrite , density functional theory , electronic structure , ab initio , materials science , valence (chemistry) , spin (aerodynamics) , crystallography , chemistry , computational chemistry , physics , copper , electron , quantum mechanics , metallurgy , organic chemistry , thermodynamics
We present ab initio density functional theory calculations for the electronic structure of chalcopyrite Mn–IV–V 2 , with IV = (Si,Ge) and V = (N,P,As), in their ferromagnetic phase. We find that the P and As containing compounds (some of which been recently synthesized) are normal ferromagnetic metals and are therefore of limited use for spintronic applications. The N containing compounds, however, are predicted to be semiconducting, with a valence band that has a wide energy range with 100% spin polarization. As such, they emerge as interesting candidate materials for spin‐polarized transport. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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