钼酸钙晶体中点缺陷的计算机模拟

Computer Simulation of Intrinsic Defects in CaMoO_4 Crystal

本文根据第一性原理计算了含电子型色心的钼酸钙晶体的电子结构,计算结果表明钼酸钙晶体中F心和F+心不会在可见光范围内引起吸收,而氧空位的存在使钼酸钙晶体呈现蓝色。

The electronic structures of the CaMoO4 containing F-type color centers have been studied. The calculated results indicate that the F-type color centers could not cause the appearance of the absorption bands in the visible region. The oxygen vacancy is the origin of the blue color in the crystal.