Abstract
The positions of the interstitial oxygen atoms in LiYF 4 crystal are simulated by computer technologies. It is found that the total energy of cluster is low when interstitial oxygen atoms exist around the Li + ion. Basing on the computer results, the electronic structures of perfect LiYF 4 and the LiYF 4 containing interstitial oxygen atoms with the lattice structure optimized are studied within the framework of the density functional theory. By analyzing the calculated results it can be concluded that an interstitial oxygen atom could combine with formal lattice fluorine ions forming molecular ions, which cause the 260 nm absorption band.
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