Open AccessElectronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study
Author(s) -
Ruiqi Huang,
Sanjun Wang,
Qingxia Wang,
Xiaolin Cai,
Chong Li,
Yu Jia,
Fei Wang
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4928073
Subject(s) - density functional theory , magnetic moment , magnetism , condensed matter physics , ground state , hybrid functional , atom (system on chip) , band gap , materials science , dangling bond , local density approximation , chemistry , atomic physics , physics , computational chemistry , silicon , computer science , embedded system , metallurgy
Employing the first-principles combined with hybrid functional calculations, the electronic and magnetic properties of GaAs doped with a N2 molecule are investigated in this work. We find that in Ga32As31(N2)As the N-N split is able to saturate the dangling bond of Ga atom ,form sp3-like hybridization, and simultaneously supply an extra localized electron, leading to a magnetic ground state with a magnetic moment of ∼1μB. This magnetic ground state is different from previously nonmagnetic results predicted by PBE functional, which results from the self-interaction error inherent in semi-local density functional theory. Moreover, the band gap of magnetic ground state of Ga32As31(N2)As alloy decreases, which is relative to GaAs . Finally we discuss and explain why the magnetism is not discovered in previous experiments and theories
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