RKKY Interaction and Quadrupole Order in PrT2Al20 (T=Ti, V) Based on Effective 196 Orbital Model Extracted from First-Principles Calculation

TL;DR

This study uses first-principles calculations to derive effective models for PrT2Al20 compounds, revealing how conduction electrons mediate RKKY interactions leading to different quadrupole orders in Ti and V variants.

Contribution

The paper introduces a 196-orbital effective model derived from first-principles calculations to analyze quadrupole interactions in PrT2Al20 compounds, linking electronic structure to quadrupole order.

Findings

PrTi2Al20 exhibits ferro-quadrupole order with wave vector Q=(0,0,0).

PrV2Al20 exhibits antiferro-quadrupole order with wave vector Q=(pi/a,pi/a,0).

Effective models reproduce experimental quadrupole ordering patterns.

Abstract

Electronic states and quadrupole orders in the 1-2-20 systems PrT2Al20 (T=Ti, V) are investigated on the basis of the first-principles band calculation. As the de Haas-van Alphen experiments reveal that the Pr-4f electrons in the systems are sufficiently localized and irrelevant for the Fermi surface, we derive the low-energy effective tight-binding models consists of 196 orbitals of conduction electrons so as to reproduce the first-principles electronic structures of LaT2Al20 (T=Ti, V) without contribution from the 4f electrons. Based on the effective models, we calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between the quadrupole moments of the Pr ions mediated by the conduction electrons. The obtained results indicate that the wave vector of the expected quadrupole order is Q=(0,0,0) for PrTi2Al20 while it is Q=(pi/a,pi/a,0) for PrV2Al20 as consistent with experimental observations in PrTi2Al20 and PrV2Al20 which exhibit ferro- and antiferro-quadrupole orders, respectively.