Research output: Contribution to journal › Article › peer-review
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 language | English |
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Pages (from-to) | 255-263 |
Number of pages | 9 |
Journal | Physics of the Solid State |
Volume | 51 |
Issue number | 2 |
DOIs | |
State | Published - 1 Feb 2009 |
ID: 35816675