Magnetic and electronic properties of La${}_{3}M$O${}_7$ and possible polaron formation in hole-doped La${}_{3}M$O${}_7$ ($M$=Ru and Os)

Abstract

Oxides with $4d$/$5d$ transition metal ions are physically interesting for their particular crystalline structures as well as the spin-orbit coupled electronic structures. Recent experiments revealed a series of $4d$/$5d$ transition metal oxides $R_{3}M$O${}_7$ ($R$: rare earth; $M$: $4d$/$5d$ transition metal) with unique quasi-one-dimensional $M$ chains. Here first-principles calculations have been performed to study the electronic structures of La${}_3$OsO${}_7$ and La${}_3$RuO${}_7$. Our study confirm both of them to be Mott insulating antiferromagnets with identical magnetic order. The reduced magnetic moments, which are much smaller than the expected value for ideal high-spin state ($3$ $t_{2g}$ orbitals occupied), are attributed to the strong $p-d$ hybridization with oxygen ions, instead of the spin-orbit coupling. The Ca-doping to La${}_3$OsO${}_7$ and La${}_3$RuO${}_7$ can not only modulate the nominal carrier density but also affect the orbital order as well as the local distortions. The Coulombic attraction and particular orbital order would prefer to form polarons, which might explain the puzzling insulating behavior of doped $5d$ transition metal oxides. In addition, our calculation predict that the Ca-doping can trigger ferromagnetism in La${}_3$RuO${}_7$ but not in La${}_3$OsO${}_7$.

arXiv comment12 pages, 4 figures

References in corpus (24)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Anyons in an exactly solved model and beyond
• Colossal Magnetoresistant Materials: The Key Role of Phase Separation
• Complexity in Strongly Correlated Electronic Systems
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Correlated quantum phenomena in the strong spin-orbit regime
• Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
• Twisted Hubbard Model for Sr2IrO4: Magnetism and Possible High Temperature Superconductivity
• Fermi Arcs in a Doped Pseudospin-1/2 Heisenberg Antiferromagnet
• Observation of a $d$-wave gap in electron-doped Sr${}_2$IrO${}_4$
• Monte Carlo study of an unconventional superconducting phase in Ir-oxide J_{eff}=1/2 Mott insulators induced by carrier doping
• Collapse of the Mott gap and emergence of a nodal liquid in lightly doped Sr${}_2$IrO${}_4$
• Odd-parity triplet superconductivity in multi-orbital materials with strong spin-orbit coupling: applications to doped Sr2IrO4
• Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
• The frustrated FCC antiferromagnet Ba2YOsO6: structural characterization, magnetic properties and neutron scattering studies
• Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6
• Microscopic model for the ferroelectric field effect in oxide heterostructures
• Magnetic structural change of Sr2IrO4 upon Mn doping
• Decoupling of the Antiferromagnetic and Insulating States in Tb doped Sr2IrO4
• Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
• Pressure-Induced Insulating State in Ba1-xRExIrO3 (RE = Gd, Eu) Single Crystals
• Dual gate control of bulk transport and magnetism in the spin-orbit insulator Sr2IrO4
• Magnetic Structure of the Quasi-One-Dimensional La3OsO7 as Determined by Neutron Powder Diffraction