DOI

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.

Язык оригиналаанглийский
Страницы (с-по)255-263
Число страниц9
ЖурналPhysics of the Solid State
Том51
Номер выпуска2
DOI
СостояниеОпубликовано - 1 фев 2009

    Предметные области Scopus

  • Физика конденсатов
  • Электроника, оптика и магнитные материалы

ID: 35816675