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Electronic structure of Co 1– x Fe x S 2
Author(s) -
Umemoto Koichiro,
Wentzcovitch Renata M.,
Wang Lan,
Leighton Chris
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.200666821
Subject(s) - ferromagnetism , fermi level , doping , electronic structure , polarization (electrochemistry) , spin polarization , condensed matter physics , materials science , metal , physics , chemistry , electron , quantum mechanics , metallurgy
We present a detailed DFT‐based electronic structure calculation of Co 1– x Fe x S 2 , a model ferromagnetic system with tunable spin polarization, P . It is shown that the position of the Fermi level and the spin polarization can be controlled by x , the Fe concentration. We predict that for x = 0 the system has predominantly minority carriers corresponding to P = –75%. Upon doping to x = 0.25, the system becomes half‐metallic with majority carriers, i.e., P = 100%. The high spin polarization in a wide range of x has been essentially confirmed experimentally. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)