The abinitio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2
ZHANG Qiao-Li1, YUAN Da-Qing 1, ZHANG Huan-Qiao1, FAN Ping1, ZUO Yi1, ZHENG Yong-Nan1, K. Masuta2, M. Fukuda2, M. Mihara2, T. Minamisono3, A. Kitagawa4, ZHU Sheng-Yun1**
1China Institute of Atomic Energy, PO Box 275-50, Beijing 102413 2Department of Physics, Osaka University, Osaka 560-0043, Japan 3Fukui University of Technology, Fukui 910-8505, Japan 4National Institute of Radiological Sciences, Chiba263-8555, Japan
Abstract：An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in α-Al2O3 is carried out using the WIEN2k code with the full-potential linearized augmented plane wave plus local orbital method (LAPW+lo) in the frame of density functional theory. The atomic lattice relaxations caused by the implanted impurities were calculated for two different charged states to well describe the electronic structure of the doped system. The EFG at the site of the phosphorous impurity in the charged supercell calculated with the exchange-correlation potential of the Wu-Cohen generalized gradient approximation (WC-GGA) is 0.573×1021 V/m2. Then, the nuclear quadrupole moment of the I=3 state in 28P is deduced to be 137 mb from the quadrupole interaction frequency of 190 kHz measured recently by the β-NQR method.
. [J]. 中国物理快报, 2012, 29(9): 92102-092102.
ZHANG Qiao-Li, YUAN Da-Qing, ZHANG Huan-Qiao, FAN Ping, ZUO Yi, ZHENG Yong-Nan, K. Masuta, M. Fukuda, M. Mihara, T. Minamisono, A. Kitagawa, ZHU Sheng-Yun. The abinitio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2. Chin. Phys. Lett., 2012, 29(9): 92102-092102.
2012, Vol. 29 
