Crystal-field splittings in CeX (X= N, P, As, Sb, Bi) compounds

TL;DR

This paper investigates the crystal-field splittings in CeX compounds using ab-initio calculations combined with the NCA method, providing insights into their magnetic properties and comparing results with experimental data.

Contribution

It introduces a hybrid LDA-NCA computational approach to analyze crystal-field splittings in CeX compounds, highlighting the role of hybridization in their magnetic behavior.

Findings

Calculated crystal-field splittings agree with experimental data.

Hybridization functions reveal strong correlation effects.

CeX compounds exhibit unusual magnetic properties linked to crystal fields.

Abstract

The unusual and interesting physical properties of rare earth intemetallic compounds have their origin in the combination of strongly correlated 4f states and their hybridization with the conduction electron sea, which gives rise to their complex low temperature Kondo behavior. In particular, Ce compounds are very sensitive to the crystalline and chemical environment, as compared to other rare earth systems. The interaction of the 4f state with the conduction band plays an important role in the determination of the different magnetic, structural and transport properties of these systems. Among the cerium compounds, those of the type CeX, which crystallize in the rock salt structure, exhibit extremely unusual magnetic properties. By making use of the mixed LDA-NCA calculation technique we analyse the crystal-field splittings of CeX compounds (X=N, P, As, Sb, Bi). The obtained ab-initio hybridization functions are taken as imputs to calculate the crystal-field splittings within NCA (non crossing approximation) and the tendencies are contrasted with experiments. KEY WORDS: Highly correlated systems, crystal fields, p-electron.