TY  - INPR
A1  - Song, Young-Joon
A1  - Schulz, Susanne
A1  - Kliemt, Kristin
A1  - Krellner, Cornelius
A1  - Valentí, Roser
T1  - Microscopic origin of the valence transition in tetragonal EuPd2Si2
T2  - arXiv
N2  - Under temperature or pressure tuning, tetragonal EuPd2Si2 is known to undergo a valence transition from nearly divalent to nearly trivalent Eu accompanied by a volume reduction. Albeit intensive work, its origin is not yet completely understood. Here, we investigate the mechanism of the valence transition under volume compression by density functional theory calculations (DFT). Our analysis suggests that the transition is a consequence of an enhanced c−f hybridization between localized Eu 4f states and itinerant conduction states (Eu 5d, Pd 4d, and Si 3p) where the interplay of the electronic bandwidth, crystal field environment, Coulomb repulsion, Hund's coupling and spin-orbit coupling plays a crucial role for the transition to happen. The change in the electronic structure is intimately related to the volume reduction where Eu-Pd(Si) bond lengths shorten. In a next step we compare our DFT results to surface-sensitive photoemission data in which the mixed-valent properties of EuPd2Si2 are reflected in a simultaneous observation of divalent and trivalent signals from the Eu 4f shell.
Y1  - 2022
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/82458
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-824586
UR  - https://arxiv.org/abs/2209.10354v1
IS  - 2209.10354 Version 1
PB  - arXiv
ER  -