Pressure Induced Valence Transitions in f-Electron Systems

TL;DR

This paper reviews how pressure can induce valence transitions in f-electron systems, highlighting the dual nature of f-electrons and using SIC-LSD calculations to describe these changes, including temperature effects.

Contribution

It demonstrates the effectiveness of SIC-LSD in modeling valence transitions and introduces a finite temperature extension applied to cerium phase transitions.

Findings

SIC-LSD accurately describes valence changes under pressure.

F-electrons exhibit dual localized and band-like character.

Finite temperature effects influence the alpha-gamma phase transition in Ce.

Abstract

A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence changes as a function of pressure or chemical composition. An important finding is the dual character of the f-electrons as either localized or band-like. A finite temperature generalisation is presented and applied to the study of the p-T phase diagram of the alpha to gamma phase transition in Ce.