TY - JOUR
T1 - The computational materials design of (Ga, Cr)N
T2 - Effects of co-doping on exchange interactions
AU - Nakano, Tatsuya
AU - Shirai, Masafumi
AU - Miura, Yoshio
AU - Nagao, Kazutaka
PY - 2007/9/12
Y1 - 2007/9/12
N2 - We investigate the effect of O or Be co-doping on the exchange interaction between Cr spins in (Ga, Cr)N by means of first-principles calculations based on the density-functional theory. The ferromagnetic exchange interactions are reduced by doping Be around Cr. On the other hand, O doping reduces the ferromagnetic interaction remarkably only for the case of Cr-O-Cr complex formation. The enhancement of the ferromagnetic exchange interaction cannot be achieved by doping O or Be impurities. However, the O and Be impurities can help the clustering of Cr atoms due to the enhancement of the attractive interaction between Cr atoms.
AB - We investigate the effect of O or Be co-doping on the exchange interaction between Cr spins in (Ga, Cr)N by means of first-principles calculations based on the density-functional theory. The ferromagnetic exchange interactions are reduced by doping Be around Cr. On the other hand, O doping reduces the ferromagnetic interaction remarkably only for the case of Cr-O-Cr complex formation. The enhancement of the ferromagnetic exchange interaction cannot be achieved by doping O or Be impurities. However, the O and Be impurities can help the clustering of Cr atoms due to the enhancement of the attractive interaction between Cr atoms.
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U2 - 10.1088/0953-8984/19/36/365238
DO - 10.1088/0953-8984/19/36/365238
M3 - Article
AN - SCOPUS:34548702927
SN - 0953-8984
VL - 19
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 36
M1 - 365238
ER -