Coupling of electronic and structural degrees of freedom in vanadate superlattices

Abstract

Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we present a detailed investigation of the relationship between the crystal and electronic structure in YVO${}_3$-LaAlO${}_3$ superlattices by combining ab initio theory, scanning transmission electron microscopy, and x-ray diffraction. Density functional theory simulations including an on-site Coulomb repulsion term, accurately predict the crystal structure and in conjunction with x-ray diffraction, provide an explanation for the lifting of degeneracy of the vanadium $d_{xz}$ and $d_{yz}$ orbitals, that was recently observed in this system. In addition, we unravel the combined effects of electronic confinement and octahedral connectivity by disentangling their impact from that of epitaxial strain. Our results demonstrate that the specific orientation of the substrate and the thickness of the YVO${}_3$ slabs in the multilayer, can be utilized to reliably engineer orbital polarization.

arXiv comment10 pages, 6 figures

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Magnetic effects at the interface between nonmagnetic oxides
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Misfit Strain Accommodation in Epitaxial ABO3 Perovskites: Lattice Rotations and Lattice Modulations
• Discovery of two-dimensional anisotropic superconductivity at KTaO${}_3$ (111) interfaces
• Two-dimensional superconductivity at the surfaces of KTaO3 gated with ionic liquid
• Magnetic neutron scattering study of YVO3: Evidence for an orbital Peierls state
• Oxide Heterostructures for Efficient Solar Cells
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Evolution of Spin-Orbital-Lattice Coupling in the $R$VO${}_3$ Perovskites
• Quantum Versus Jahn-Teller Orbital Physics in YVO${}_3$ and LaVO${}_3$
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Crystal structure and high-field magnetism of La2CuO4
• Structural origins of the properties of rare earth nickelate superlattices
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Tuning Magnetic Coupling in Sr${}_2$IrO${}_4$ Thin Films with Epitaxial Strain
• One-Dimensional Confinement and Enhanced Jahn-Teller Instability in LaVO${}_3$
• Tuning the Néel temperature in an antiferromagnet: the case of NixCo1-xO microstructures
• Probing orbital fluctuations in RVO3 (R = Y, Gd, or Ce) by ellipsometry
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Orbital engineering in nickelate heterostructures driven by anisotropic oxygen hybridization rather than orbital energy levels
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Tuning the metal-insulator transition in epitaxial SrVO3 films by uniaxial strain
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Competition of defect ordering and site disproportionation in strained LaCoO${}_3$ on SrTiO${}_3$(001)
• Magnetism tailored by mechanical strain engineering in PrVO${}_3$ thin films
• Jahn-Teller versus quantum effects in the spin-orbital material LuVO3
• Lattice distortion in the spin-orbital entangled state in RVO3 perovskites
• Inverted orbital polarization in strained correlated oxide films

Cited by in corpus (4)

• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Imprinted atomic displacements drive spin-orbital order in a vanadate perovskite
• Nanoscale characterization of atomic positions in orthorhombic perovskite thin films