First-principles modeling of x-ray Raman scattering spectra

Article

关键词: K-EDGE SPECTRUM;    ELECTRONIC-STRUCTURE;    TEMPERATURE-DEPENDENCE;    ABSORPTION-SPECTRA;    BONDING CHANGES;    HIGH-PRESSURE;    PSEUDOPOTENTIALS;    BEHAVIOR;   

DOI  :  10.1103/PhysRevB.98.214104

来源: SCIE

【 摘 要 】

An efficient technique for calculating x-ray Raman scattering spectra at the K edge in the framework of a single-particle theory is presented. It is based on a recursive method to compute the dynamic structure factor as a continued fraction without requiring the explicit calculation of high-lying unoccupied electronic states. Multipole transitions are calculated to provide a full account of the q-dependence of K edges recorded in a series of lithium-bearing reference compounds, namely LiBO2, Li2CO3, Li2O, and LiF. The good agreement obtained between experimental and theoretical spectra validates our approach and provides a solid foundation for analyzing K edges beyond the dipole approximation.

【 授权许可】

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