Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements

Shang-Peng Gao, Chris J. Pickard, Mike C. Payne, Jing Zhu, Jun Yuan

Research output: Contribution to journalArticlepeer-review

Abstract

The 1s core-level excited spectra in LiF, BeO, cubic BN, CaB6, MgB2, SiC, diamond, and C3N4 were calculated using an ab initio pseudopotential plane wave method and a projector augmented wave reconstruction. Core-hole effects were investigated through a detailed examination of spectral differences between theoretical results from standard ground state calculations and from supercell calculations that included the core hole. A quantitative analysis reveals a relationship between core-hole strength and the valence charge population.

Original languageEnglish
Number of pages7
JournalPhysical Review. B, Condensed matter and materials physics
Volume77
DOIs
Publication statusPublished - Mar 2008

Keywords

  • ENERGY-LOSS SPECTROSCOPY
  • X-RAY-ABSORPTION
  • NEAR-EDGE STRUCTURE
  • AB-INITIO CALCULATION
  • ELECTRONIC-STRUCTURE
  • LITHIUM HALIDES
  • ALKALI-HALIDES
  • K-EDGE
  • SPECTRA
  • CARBON

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