First-principles Analysis of Core Level Shifts

Origin of metallic surface core-level shifts.

Surface core-level shifts for simple metals.

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in x-ray photoelectron spectroscopy (XPS), all withi...

Dislocation core energies and core fields from first principles.

Ab initio calculations in bcc iron show that a 111 screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energ...

NMR chemical shifts in periodic systems from first principles

A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a hydrogen-bonded molecular crystal. The calculations can unambiguously assign the chemical shifts to individual atoms in experimental spectra, and can further serve for the validation of simulated atomic traject...