期刊
PHYSICAL REVIEW B
卷 81, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.245124
关键词
-
资金
- DOE [DE-FG03-97ER45623]
- Research Foundation-Flanders
Ab initio calculations of relativistic core-level electron-energy-loss spectra and x-ray absorption spectra in periodic systems are carried out using an impurity Green's function formalism without the need for a supercell. The approach is based on a hybrid scheme incorporating a reciprocal space calculation of the multiple-scattering equations, together with a real-space calculation of the excitation spectrum with a statically screened core-hole potential. The approach accounts for core-hole effects in deep-core spectroscopies of periodic systems while circumventing the supercell convergence issues encountered with conventional band-structure codes. The approach is implemented in an extension of the real-space Green's function code FEFF. Illustrative calculations are presented for the K edges of C (diamond) and Cu, and the N K edge of GaN.
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