First principles study of the binding energies of pure metals using FP-LAPW method

Highlights: •Modified version of Slater technique used to calculate binding energies. •Ab-initio calculations using the FP-LAPW method as implemented in Wien2k code. •The occupation of the 1s states was reduced as a function of Z. •The calculated K, L1, L2 and L3 binding energies show a considerable improvement. •The data were compared with the X-ray Data Booklet from the LBNL. -- Abstract: It is known that ionization potentials can be calculated in density-functional theory using Slater transition state technique. In this work a modified version of this technique is used to calculate binding energies for 31 metals. The technique to produce these energies involves ab-initio calculations performed using the FP-LAPW method, with the GGA approximation using the DFT formalism according to the implementation in the Wien2k code. In these calculations the occupation of the 1s states was reduced according to the fractional core hole as a function of Z, which is presented in this work. The theoretical K, L1, L2 and L3 binding energies were compared with Berkeley ionization energies and they show a considerable improvement compared to those calculated with the normal occupation of the 1s state