Open AccessFirst principles study of interstitial Mn self-compensation effects in (Ga,Mn)As
Author(s) -
Xuguang Guo,
Xiaoshuang Chen,
Youwen Sun,
Zhou Xiao-Hao,
Limei Sun,
Lu Wei
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.3545
Subject(s) - pseudopotential , density functional theory , materials science , condensed matter physics , curie temperature , crystallography , chemistry , ferromagnetism , physics , computational chemistry
The effects of interstitial Mn (MnI) atoms on the electronic and magnet ic properties of (Ga,Mn) As are studied within the pseudopotential plane_wave f rame work based on the density functional theory. Numerical results show that MnI atoms are donors in GaAs. The Mn atoms that substitute for Ga sublattices (MnGa) and MnI are antiferromagnetically coupled. The static electrical interaction makes the MnGaand MnI atoms tend to form MnGa_MnI pairs. The MnI atoms not only compensate the holes, and reduce the hole density of (Ga,Mn)As, but also deactivate MnGaatoms. The existence of MnI atoms are very disadvantageous for obtaining (Ga,Mn)As samp les having high Curie temperatures.