Origin of the Magnetic and Orbital ordering in $\alpha$-Sr${}_2$CrO${}_4$

Abstract

Motivated by recent experimental progress in transition metal oxides with the K${}_2$NiF${}_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr${}_2$CrO${}_4$. Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the {\it ab initio} band structure near the Fermi level. The unique reverse splitting of $t_{2g}$ orbitals in $\alpha$-Sr${}_2$CrO${}_4$, with the $3d^2$ electronic configuration for the Cr${}^{4+}$ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground-state phase diagram for the two-dimensional compound $\alpha$-Sr${}_2$CrO${}_4$. We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of $\alpha$-Sr${}_2$CrO${}_4$, we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound $\alpha$-Sr${}_2$CrO${}_4$, in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with $d_{xy}$ driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the $d_{xz}$ and $d_{yz}$ orbitals driving the orbital order.

arXiv comment13 pages, 12 figures

References in corpus (33)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Colossal Magnetoresistant Materials: The Key Role of Phase Separation
• Correlated Electrons in High Temperature Superconductors
• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
• Surprises on the Way from 1D to 2D Quantum Magnets: the Novel Ladder Materials
• A Common Thread: the pairing interaction for the unconventional superconductors
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
• Pressure-induced Superconductivity in the Iron-based Ladder Material BaFe2S3
• Low-energy microscopic models for iron-based superconductors: a review
• Orbital occupation, local spin and exchange interactions in V2O3
• CaCrO3: an anomalous antiferromagnetic metallic oxide
• Unveiling New Magnetic Phases of Undoped and Doped Manganites
• The Density Matrix Renormalization Group for Strongly Correlated Electron Systems: A Generic Implementation
• Prediction of Orbital Ordering in Single-Layered Ruthenates
• Neutron and ARPES Constraints on the Couplings of the Multiorbital Hubbard Model for the Pnictides
• A-type Antiferromagnetic and C-type Orbital-Ordered State in LaMnO${}_3$ Using Cooperative Jahn-Teller Phonons
• Magnetic States of the Two-Leg Ladder Alkali Metal Iron Selenides $A$Fe${}_2$Se${}_3$
• Electronic structures and optical properties of layered perovskites Sr_2MO_4 (M=Ti, V, Cr, and Mn): An ab initio study
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Fingerprints of an Exotic Orbital-Selective Mott Phase in the Block Magnetic State of BaFe${}_2$Se${}_3$ Ladders
• Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors
• Orbital ordering induced ferroelectricity in SrCrO3
• Block-spiral magnetism: An exotic type of frustrated order
• Possible high-$T_c$ superconductivity due to incipient narrow bands originating from hidden ladders in Ruddlesden-Popper compounds
• Emergence of Superconductivity in Doped Multiorbital Hubbard Chains
• Reversed Crystal-Field Splitting and Spin-Orbital Ordering in $\alpha$-Sr${}_2$CrO${}_4$
• Block orbital-selective Mott insulators: a spin excitation analysis
• Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$
• Spin and orbital ordering in bilayer Sr${}_3$Cr${}_2$O${}_7$
• Properties of La${}_{0.7}$Ca${}_{0.3}$MnO${}_3$ Under Extreme Tensile Strain
• Novel Block Excitonic Condensate at $n=3.5$ in a Spin-Orbit Coupled $t_{2g}$ Multiorbital Hubbard Model
• Pressure-Induced Restoration of the Reversed Crystal-Field Splitting in $\alpha$-Sr${}_2$CrO${}_4$

Cited by in corpus (12)

• Orbital-selective Peierls phase in the metallic dimerized chain MoOCl${}_2$
• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Magnetic states of quasi-one-dimensional iron chalcogenide Ba${}_2$FeS${}_3$
• Electronic structure, magnetic properties, spin orientation, and doping effect in Mn${}_3$Si${}_2$Te${}_6$
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
• Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl${}_2$ and OsOCl${}_2$
• (Anti-)Altermagnetism from Orbital Ordering in the Ruddlesden-Popper Chromates Sr${}_{n+1}$Cr${}_n$O${}_{3n+1}$
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• Spin-orbit coupling induced orbital entanglement in a three-band Hubbard model
• Effect of spin-orbit coupling on spin and orbital ordering in Sr${}_{n+1}$Cr${}_n$O${}_{3n+1}$, $n=1,2$