The intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals are calculated. The wave functions of the initial and final states are obtained in the framework of the density-functional theory with the use of the norm-conserving and ultrasoft pseudopotentials. The all-electron crystal orbitals are reconstructed from the one-electron pseudowave functions. The probabilities of X-ray emission transitions are calculated by reconstructing the all-electron orbitals in two different gauges, namely, the length and velocity gauges. The calculated intensities are compared with the experimental spectra and the partial densities of states.

Original languageEnglish
Pages (from-to)255-263
Number of pages9
JournalPhysics of the Solid State
Volume51
Issue number2
DOIs
StatePublished - 1 Feb 2009

    Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

ID: 35816675