Origin of the magnetic and orbital ordering in α-Sr2CrO4

Pandey, Bradraj; Zhang, Yang; Kaushal, Nitin; Soni, Rahul; Lin, Ling-Fang; Hu, Wen-Jun; Alvarez, Gonzalo; Dagotto, Elbio

doi:10.1103/physrevb.103.045115

Title: Origin of the magnetic and orbital ordering in α-Sr₂CrO₄

Journal Article · Wed Jan 13 00:00:00 EST 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.103.045115· OSTI ID:1787460

^[1];

^[2]; Kaushal, Nitin ^[1];

^[1];

^[2]; Hu, Wen-Jun ^[2];

^[3]; Dagotto, Elbio ^[4]

Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Motivated by recent experimental progress in transition metal oxides with the K2NiF4 structure, we investigate the magnetic and orbital ordering in α-Sr2CrO4. Using first-principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t2g orbitals in α-Sr2CrO4, with the 3d2 electronic configuration for the Cr4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multiorbital systems, we constructed the ground-state phase diagram for the two-dimensional compound α-Sr2CrO4. 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 α-Sr2CrO4, 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 α-Sr2CrO4, in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with dxy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the dxz and dyz orbitals driving the orbital order.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1787460

Alternate ID(s):: OSTI ID: 1897871

Journal Information:: Physical Review B, Vol. 103, Issue 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Origin of the magnetic and orbital ordering in α-Sr2CrO4

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Title: Origin of the magnetic and orbital ordering in α-Sr₂CrO₄