TY - JOUR
T1 - First-principles study of La-B36N36 cage
AU - Wang, Q.
AU - Sun, Q.
AU - Oku, T.
AU - Kawazoe, Y.
N1 - Funding Information:
The authors would like to express their sincere thanks to the crew of the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for their continuous support of the HITAC SR-8000/G1-64 supercomputing facility.
PY - 2003/12/1
Y1 - 2003/12/1
N2 - Based on the experimental studies of La-B36N36 cluster (Takeo Oku et al., Diamond Rel. Mater. 11 (2002) 940), first principles calculations using the projector-augmented wave method are performed on La-B36N36 cluster. The structure is fully optimized. It is found that the encapsulation of a La atom inside the B36N 36 cage is energetically favorable, although the interaction between the La atom and the cage is weak. In order to optimize the interactions with the cage, the La atom is shifted off the cage center. The HOMO-LUMO gap is much reduced by doping, and the complex cage carries a magnetic moment of 1.0μB.
AB - Based on the experimental studies of La-B36N36 cluster (Takeo Oku et al., Diamond Rel. Mater. 11 (2002) 940), first principles calculations using the projector-augmented wave method are performed on La-B36N36 cluster. The structure is fully optimized. It is found that the encapsulation of a La atom inside the B36N 36 cage is energetically favorable, although the interaction between the La atom and the cage is weak. In order to optimize the interactions with the cage, the La atom is shifted off the cage center. The HOMO-LUMO gap is much reduced by doping, and the complex cage carries a magnetic moment of 1.0μB.
KW - First-principles calculations
KW - La- BN cage
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U2 - 10.1016/j.physb.2003.08.119
DO - 10.1016/j.physb.2003.08.119
M3 - Article
AN - SCOPUS:0242551774
SN - 0921-4526
VL - 339
SP - 105
EP - 109
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 2-3
ER -