Ruthenium-Europium configuration in the Eu2Ru2O7 pyrochlore

TL;DR

This paper investigates the magnetic and electronic properties of Eu2Ru2O7 by analyzing local coordination, electronic structure calculations, and molecular orbital diagrams to understand its magnetic behavior.

Contribution

It provides a detailed analysis of the electronic structure and orbital hybridizations in Eu2Ru2O7 using LDA and LSDA+U calculations, offering new insights into its magnetic properties.

Findings

Electronic band structure calculated with LDA and LSDA+U.

Molecular orbital diagrams used to interpret Eu-Ru interactions.

Discussion of orbital hybridizations and bonds.

Abstract

The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordinations, electronic band structure calculations and molecular orbital energy levels. A preliminary electronic structure was calculated within the LDA and LSDA+U approximations. The molecular orbital energy level diagrams have been used to interpret the Eu-Ru ligand spectrum and the ensuing magnetic properties. The orbital hybridizations and bonds are discussed.