Calculated Effects of Disorder on the Mo Core Levels in Purple Bronze Li2Mo12O34

摘要: The band structures of ordered and thermally disordered Li 2 Mo 12 O 34 are calculated by use ab initio density functional theory (DFT)–Linear Muffin-Tin Method (LMTO) with a focus on the behavior 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 detection X-ray photoelectron spectroscopy (XPS) measurements. However, real purple bronze has 10% vacancies, static will attenuate T-dependent broadening. argued spectroscopies could useful tool measurement disorders in many materials, especially those minor disorder. Studies levels magnetic materials helpful an understanding spin moments.