Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
- 13 May 2021
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 103 (18), 184414
- https://doi.org/10.1103/physrevb.103.184414
Abstract
Recent studies on (BCO) and (SRO) have unveiled a variety of intriguing phenomena, such as magnetic polarization on oxygens, unexpected nodes in the spin density profile along bonds, and unusual zigzag spin patterns in triangular lattices. Here, using simple model calculations supplemented by density functional theory we explain the presence of nodes based on the antibonding character of the dominant singly occupied molecular orbitals along the transition metal (TM) to oxygen bonds. Our simple model also allows us to explain the net polarization on oxygen as originated from the hybridization between atoms and mobility of the electrons with spins opposite to those of the closest TM atoms. Our results are not limited to BCO and SRO, but they are generic and qualitatively predict the net polarization expected on any ligands, according to the spin order of the closest TM atoms and the number of intermediate ligand atoms. Finally, we propose that a robust easy-axis anisotropy would suppress the competing antiferromagnetic order to stabilize the zigzag pattern order as ground state in a triangular lattice. Our generic predictions should be applicable to any other compound with characteristics similar to those of BCO and SRO.
Funding Information
- U.S. Department of Energy
- Basic Energy Sciences
- University of Tennessee
- Albion Community Foundation
This publication has 62 references indexed in Scilit:
- wannier90: A tool for obtaining maximally-localised Wannier functionsComputer Physics Communications, 2008
- Structural, Magnetic, and Electrical Behavior of Low Dimensional Ba2CoO4Chemistry of Materials, 2006
- Determination of the magnetization distribution in Cr2O3using spherical neutron polarimetryJournal of Physics: Condensed Matter, 2002
- Orbital Physics in Transition-Metal OxidesScience, 2000
- A comparative crystal chemical analysis of Ba2CoO4 and BaCoO3Solid State Sciences, 2000
- Spin density on ligands O 2− and covalency of Fe 3+ ions in octahedral sites of the Ca 3 Fe 2 Ge 3 O 12 garnet: A polarised neutron diffraction studyEurophysics Letters, 1999
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Polarized neutron study of the magnetization density in La 0.8 Sr 0.2 MnO 3Europhysics Letters, 1998
- Possible highT c superconductivity in the Ba?La?Cu?O systemZeitschrift für Physik B Condensed Matter, 1986
- Antiferromagnetism. Theory of Superexchange InteractionPhysical Review B, 1950