Open Access

Wilhelm H. Appelt

• In this study we present results of electronic structure calculations for metals, based on density functional theory and its combination with dynamical mean-field theory. The scattering amplitude of X-rays on electrons in metals, the so called Compton profile, is modeled. In particular we investigate the Compton profile for Alkali metals, and transition metal elements Copper, Gold and Silver. In the regime of high momentum transfer a certain scaling behavior of the Compton profiles is found. The influence of strong electron-electron interactions on the Compton profile is analyzed along nearest and next-nearest bonding directions for the $3d$-transition metal elements, iron and nickel. The results show a redistribution of the spectral weight in the Compton profile towards lower momenta. The effects of electronic correlation were also studied in palladium using a realistic multi-orbital Hubbard model. A better agreement with the experimental lattice constant and bulk modulus isIn this study we present results of electronic structure calculations for metals, based on density functional theory and its combination with dynamical mean-field theory. The scattering amplitude of X-rays on electrons in metals, the so called Compton profile, is modeled. In particular we investigate the Compton profile for Alkali metals, and transition metal elements Copper, Gold and Silver. In the regime of high momentum transfer a certain scaling behavior of the Compton profiles is found. The influence of strong electron-electron interactions on the Compton profile is analyzed along nearest and next-nearest bonding directions for the $3d$-transition metal elements, iron and nickel. The results show a redistribution of the spectral weight in the Compton profile towards lower momenta. The effects of electronic correlation were also studied in palladium using a realistic multi-orbital Hubbard model. A better agreement with the experimental lattice constant and bulk modulus is obtained when electronic correlations are included. Small changes in the Fermi surface were found in agreement with experiments and other theroretical studies, where non-local correlation effects were included in the description. A satellite formation in the high energy binding region of the spectral function can be reproduced employing dynamical mean-field theory. In addition, we investigated the lattice dynamics of palladium in the presence of electron correlation. A better agreement is found with experimentally obtained phonon spectra.…