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Structural property and half‐metallicity for 3d transition metals on GaAs surface
Author(s) -
Kang ByungSub,
Chung JeanSoo,
Kang HeeJae,
Oh SuhkKun
Publication year - 2005
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.200540085
Subject(s) - overlayer , monolayer , atom (system on chip) , zinc , lattice (music) , substrate (aquarium) , condensed matter physics , crystallography , chemistry , materials science , mixing (physics) , transition metal , nanotechnology , metallurgy , physics , catalysis , biochemistry , oceanography , quantum mechanics , geology , computer science , acoustics , embedded system
The structural and magnetic properties of the surface and interface are studied for the hypothetical zinc‐blende phase of 1–2 monolayers (MLs) M (= Cr, Mn, Fe, or Co) on GaAs(001) or AsGa(001) by first‐principles calculations. We present the energetics for the systems of mixed M (Ga,As) and of a M overlayer on the substrate in order to obtain a systematic understanding of interfacial mixing. A heterointerfacial mixing of M (Ga,As) on GaAs(001) or AsGa(001), which consists of a tetrahedrally coordinated M atom of an empty site, is energetically favorable. The mixed M (Ga,As) (hypothetical zinc‐blende) with 1–2 ML M on GaAs(001) is more energetically stable than the zinc‐blende M (Ga,As). A surface Cr atom on an As‐terminated substrate retains the half‐metallicity in the case of 1–2 ML M with a zinc‐blende lattice, while it disappears for the surface Cr atom of the Ga termination. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)