Options
Title(s)
Title | Language |
Microscopic analysis of the valence transition in tetragonal EuPd2Si2 | en |
Author(s)
Name | ORCID | GND | Affiliation |
Faculty
13 Physics
DFG-Subject
307-02 Theoretical Condensed Matter Physics
Date Issued
23 February 2023
Publisher(s)
Goethe-Universität Frankfurt
Type(s) of data
Dataset
Language(s)
en
Subject Keyword(s)
Abstract(s)
Abstract | Language |
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 microscopic origin is still being discussed. Here, we investigate the mechanism of the valence transition under volume compression by ab initio density functional theory (DFT) calculations. Our analysis of the electronic and magnetic properties of EuPd2Si2 when approaching the valence transition shows an enhanced c−f hybridization between localized Eu 4f states and itinerant conduction states (Eu 5d, Pd 4d, and Si 3p) where an electronic charge redistribution takes place. We observe that the change in the electronic structure is intimately related to the volume reduction where Eu-Pd(Si) bond lengths shorten and, for the transition to happen, we trace the delicate balance between electronic bandwidth, crystal field splitting, Coulomb repulsion, Hund's coupling and spin-orbit coupling. In a next step we compare and benchmark 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. The study serves as well to explore the limits of density functional theory and the choice of exchange correlation functionals to describe such a phenomenon as a valence transition. | en |
Description(s)
Description | Language |
DFT input and output files of the paper(Phys. Rev. B 107, 075149) are included. | en |
Related Resource(s)
Type of identifier | Identifier | Type of publication | Type of relation |
DOI | https://doi.org/10.1103/PhysRevB.107.075149 | JournalArticle | IsSupplementTo |
Views
20
Acquisition Date
Dec 2, 2024
Dec 2, 2024
Downloads
4
Acquisition Date
Dec 2, 2024
Dec 2, 2024