Density functional approach to study structural properties and Electric Field Gradients in rare earth materials

TL;DR

This study uses density functional theory with various approximations to analyze how spin polarization affects structural properties and electric field gradients in rare earth compounds, highlighting the importance of spin effects in correlated f-electron systems.

Contribution

It demonstrates that spin polarization within density functional theory accurately predicts lattice parameters and electric field gradients in rare earth materials with correlated f electrons.

Findings

GGA+SP predicts larger lattice parameters and EFG drops in Eu and Yb compounds.

Spin polarization effectively models correlated f electrons.

Open core calculations provide additional insights into electron localization.

Abstract

We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed self-consistently using the scalar-relativistic full potential linearized augmented plane wave method. The local density approximations (LDA) and generalized gradient approximation without spin polarization (GGA) and with spin polarization (GGA+SP) to density functional theory were applied. In addition to that we performed some calculations within open core treatment (GGA+open core). It is clearly seen that GGA+SP is successful in predicting the larger lattice parameter and the dramatic drop of EFG for R=(Eu, Yb) relative to other rare earth compounds. This is an indication that spin splitting generated by spin polarization without any modification, is capable of treating properly the highly correlated f electrons in these systems.