Abstract： The lattice structures around one lead vacancy V2-Pb in PbWO4 are studied within the framework of the full-relativistic density functional theory. Using the conjugate gradient method, we optimize the geometry of the ions around V2-Pb by moving the ions within the sub-cell until specified tolerance is satisfied. We obtain the geometric positions of ions around V2-Pb after optimization. The calculated results indicate that there would be local lattice distortion caused by the existence of V2-Pb. The electronic structures of both the optimized and pre-optimized PWO containing V2-Pb have been calculated. The density of states of the distorted PWO indicates that the energy gap between the 2p state of O2- and the 5d state of W6+ is 3.90eV, which shows that the distorted W-O tetrahedron may be the 420nm luminescence centre.
LIU Ting-Yu;ZHANG Qi-Ren;ZHUANG Song-Lin. Local Lattice Distortion Around V2-Pb in PbWO4 and the Origin of the 420nm Luminescence Band[J]. 中国物理快报, 2004, 21(8): 1596-1599.
LIU Ting-Yu, ZHANG Qi-Ren, ZHUANG Song-Lin. Local Lattice Distortion Around V2-Pb in PbWO4 and the Origin of the 420nm Luminescence Band. Chin. Phys. Lett., 2004, 21(8): 1596-1599.
2004, Vol. 21 
