Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure

Article

关键词: FINE-STRUCTURE;    ELECTRONIC-STRUCTURE;    K-EDGES;    SPECTRA;    TEMPERATURE;    CLUSTERS;    LA2-XSRXCUO4;    DIFFRACTION;    TRANSITION;    MOLECULES;   

DOI  :  10.1103/PhysRevB.58.7565

来源: SCIE

【 摘 要 】

A self-consistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-absorption near-edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems. This approach yields a quantitative interpretation of XANES based on simultaneous, self-consistent-field (SCF) calculations of local electronic structure and x-ray absorption spectra, which include full multiple scattering from atoms within a small cluster and the contributions of high-order MS from scatterers outside that cluster. In addition, the code includes a SCF estimate of the Fermi energy and an account of orbital occupancy and charge transfer. We also present a qualitative, scattering-theoretic interpretation of XANES. Sample applications are presented for cubic BN, UF6, Pu hydrates, and distorted PbTiO3. Limitations and various extensions are also discussed. [S0163-1829(98)03736-9].

【 授权许可】

Free