Calculated effects of disorder on the Mo core levels in purple bronze Li$_2$Mo$_{12}$O$_{34}$

摘要: The band structures of ordered and thermally disordered Li$_2$Mo$_{12}$O$_{34}$ are calculated by use ab-initio DFT-LMTO method with focus on the behavior Mo 3d-core levels. It is shown that thermal disorder zero-point motion lead to substantial core level broadening, broadening at room temperature predicted be sufficiently larger than zero degrees allow for a detection XPS measurements. However, real purple bronze has 10 percent Li vacancies static will attenuate $T$-dependent broadening. argued spectroscopies could useful tool measuring disorders in many materials, especially those minor disorder. Studies levels magnetic materials helpful an understanding spin moments.