First principles investigations of the electronic, magnetic and chemical bonding properties of CeTSn (T=Rh,Ru)

TL;DR

This study uses first principles calculations to explore the electronic, magnetic, and bonding properties of CeTSn compounds, revealing differences in magnetization related to valence states of Ce and T (Rh, Ru).

Contribution

It provides a comparative analysis of CeRhSn and CeRuSn using density functional theory, highlighting valence-dependent magnetic behaviors.

Findings

CeRhSn shows no magnetization, consistent with experimental data.

CeRuSn exhibits a finite magnetic moment due to mixed valence of Ce.

Electronic structure analyses reveal differences in chemical bonding related to T element.

Abstract

The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses of the electronic structures and of the chemical bonding properties point to the absence of magnetization within the mixed valent Rh based system while a finite magnetic moment is observed for trivalent cerium within the Ru-based stannide, which contains both trivalent and intermediate valent Ce.