DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu${}_2$O${}_6$

Abstract

Dynamical mean-field theory is used to study the three orbital model of the $d^3$ compound SrRu${}_2$O${}_6$ both with and without explicitly including the O-$p$ states. Depending on the size of the Hund's coupling $J$, at low to intermediate temperatures we find solutions corresponding to Mott or correlated covalent insulator. The latter can explain the experimentally observed absence of Curie susceptibility in the paramagnetic phase. At high temperatures a single phase with smoothly varying properties is observed. SrRu${}_2$O${}_6$ provides an ideal system to study the competition between the local moment physics and covalent bonding since both effects are maximized, while spin-orbit interaction is found to play a minor role.

References in corpus (11)

• Continuous-time Monte Carlo methods for quantum impurity models
• Quantum spin Hall effect in a transition metal oxide Na2IrO3
• Spin state transition and covalent bonding in LaCoO3
• Antiferromagnetism and the gap of a Mott insulator: Results from analytic continuation of the self-energy
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Temperature dependent correlations in covalent insulators
• Correlations in a band insulator
• Weakly coupled $s=1/2$ quantum spin singlets in Ba${}_3$Cr${}_2$O${}_8$
• Electronic structure and the origin of the high ordering temperature in SrRu2O6
• Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6
• Low-energy excitation spectra in the excitonic phase of cobalt oxides

Cited by in corpus (11)

• Antiferromagnetism in RuO${}_2$ as $d$-wave Pomeranchuk instability
• Spin waves and spin-state transitions in a ruthenate high-temperature antiferromagnet
• Spectral functions of Sr${}_2$IrO${}_4$: theory versus experiment
• CaCu${}_3$Ru${}_4$O${}_{12}$: a high Kondo-temperature transition metal oxide
• Magnetic and electronic ordering phenomena in the [Ru${}_2$O${}_6$] honeycomb lattice compound AgRuO${}_3$
• MoP${}_3$SiO${}_{11}$: a $4d^3$ honeycomb antiferromagnet with disconnected octahedra
• High temperature antiferromagnetism in ultrathin SrRu2O6 nanosheets
• Hidden covalent insulator and spin excitations in SrRu${}_2$O${}_6$
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
• Geometrical frustration and incommensurate magnetic order in Na${}_3$RuO${}_4$ with two triangular motifs