Valence band photoemission calculations
asked by Paulius (2025/03/21 15:59)
Dear Quanty developers, I have came across interesting case of cluster calculations of valence band XPS for VO2: https://doi.org/10.1103/PhysRevB.78.075115 https://doi.org/10.1103/PhysRevB.71.155102 In these papers, authors seemingly use a TMO6 cluster model to simulate the spectrum, but besides usual TM 3d and O 2p shell consideration, they also consider “coherent band” related to itinerant d-band(still approximated as level). This is to investigate the screening effect by states near Fermi level. In addition to the usual charge transfer energy Delta from the O 2p band to the upper Hubbard band, there is charge transfer Delta* which is charge transfer from coherent band to upper Hubbard band. The corresponding hybridization strengths between TM 3d and O - 2p is V and between TM 3d and coherent band is V*. Coulomb interactions are also included. I am curious, if such type of calculations are possible to implement in Quanty? Would this type of calculation require restricted active space on TM 3d and coherent band? What should be the fillings of shells?
