Electronic Structure and Fermiology of Sr$_3$Ru$_2$O$_7$

Abstract

The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O $p$ orbitals. The $yz$ and $xz$ bands, which are largely responsible for the nesting related antiferromagnetic spin fluctuations in Sr$_{2}$RuO$_{4}$ split pairwise into even and odd combinations due to the interlayer coupling reducing the strength of the nesting. The $xy$ bands show much less interplanar coupling as expected, and also less $c$-axis dispersion, so that the barrel like sections are largely intact compared to the single layer material. The zone folding due to orthorhombicity yields small cylindrical lens shaped Fermi surfaces centered at the midpoints of the former tetragonal $Γ-X$ lines. Fixed spin moment calculations indicate that tetragonal Sr$_{3}$Ru$_{2}$O$_{7}$ is borderline ferromagnetic but that orthorhombicity favors magnetism via a substantial magnetoelastic coupling. These results are related to experimental observations particularly in regard to magnetic properties.