The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in &agr;-Al3O2.

An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in &agr;-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 137mb from the quadrupole interaction frequency of 190 kHz measured recently by the &bgr;-NQR method. [ABSTRACT FROM AUTHOR]