Origin of the Heavy Fermion Behavior in Ca_{2-x}Sr_{x}RuO_{4}: Roles of Coulomb Interaction and the Rotation of RuO_{6} octahedra

TL;DR

This study investigates the origin of heavy fermion behavior in Ca_{2-x}Sr_{x}RuO_{4} by analyzing the effects of Coulomb interactions and RuO_{6} octahedral rotations on electronic structures using the Gutzwiller approximation.

Contribution

It demonstrates that moderate electron correlations and lattice-induced orbital modifications are key to understanding the heavy fermion phenomena in this material.

Findings

Inverse of total renormalization factor is largest at x=0.5.

Van Hove singularity plays a secondary role in mass enhancement.

Orbital-dependent electronic structure changes due to lattice distortions are crucial.

Abstract

We study the electronic states for Ca_{2-x}Sr_{x}RuO_{4} in $0.5\leq x \leq 2$ within the Gutzwiller approximation (GA) on the basis of the three-orbital Hubbard model for the Ru t_{2g} orbitals. The main effects of the Ca substitution are taken account as the changes of the $dp$ hybridizations between the Ru 4d and O 2p orbitals. Using the numerical minimization of the energy obtained in the GA, we obtain the renormalization factor (RF) of the kinetic energy and total RF, which estimates the inverse of the mass enhancement, for three cases with the effective models of x=2 and 0.5 and a special model. We find that the inverse of the total RF becomes the largest for the case of x=0.5, and that the van Hove singularity, which is located on (below) the Fermi level for the special model (the effective model of x=0.5), plays a secondary role in enhancing the effective mass. Our calculation suggests that the heavy fermion behavior around x=0.5 comes from the cooperative effects between moderately strong Coulomb interaction compared to the total bandwidth and the modification of the electronic structures due to the rotation of RuO_{6} octahedra (i.e., the variation of the $dp\pi$ hybridizations and the downward shift for the $d_{xy}$ orbital). We propose that moderately strong electron correlation and the orbital-dependent modifications of the electronic structures due to the lattice distortions play important roles in the electronic states for Ca_{2-x}Sr_{x}RuO_{4}.