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本文首次用自旋极化的MS—X_α方法计算得到激光晶体MgF_2:V~(2+)的电子结构。报导了10Dq的计算位和二重志的位置。讨论了激光性能与电子结构的关系。
In this paper, the electronic structure of MgF_2: V ~ (2+) laser crystal was calculated by spin-polarized MS-X_α method for the first time. Reported the calculated position of 10Dq and the location of the second triad. The relationship between laser properties and electronic structure is discussed.