Structure and properties of functional oxide thin films: Insights from electronic-structure calculations

Abstract

The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures. Here, we review the recent contributions of electronic-structure calculations to predicting, understanding, and discovering new materials physics in thin-film perovskite oxides. We show that such calculations can accurately predict both structure and properties in advance of film synthesis, thereby guiding the search for materials combinations with specific targeted functionalities. In addition, because they can isolate and decouple the effects of various parameters which unavoidably occur simultaneously in an experiment -- such as epitaxial strain, interfacial chemistry and defect profiles -- they are able to provide new fundamental knowledge about the underlying physics. We conclude by outlining the limitations of current computational techniques, as well as some important open questions that we hope will motivate further methodological developments in the field.

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• Structural phase transitions in epitaxial perovskite films
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Cited by in corpus (90)

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• Polar octahedral rotations: a path to new multifunctional materials
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• Metal insulator transitions in perovskite SrIrO3 thin films
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Band alignment and charge transfer in complex oxide interfaces
• High temperature magnetic insulating phase in ultrathin La0.67Sr0.33MnO3 films
• Crystal Structure and Electronic Properties of Bulk and Thin Film Brownmillerite Oxides
• Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO${}_3$
• Enhanced electrocatalytic activity via phase transitions in strongly correlated SrRuO3 thin films
• Highly-confined spin-polarized two-dimensional electron gas in SrTiO${}_3$/SrRuO${}_3$ superlattices
• Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Tailoring the electronic transitions of NdNiO_3 films through (111)_pc oriented interfaces
• Quantum-Matter Heterostructures
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Interplay of couplings between antiferrodistortive, ferroelectric, and strain degrees of freedom in monodomain PbTiO${}_3$/SrTiO${}_3$ superlattices
• Length-scales of interfacial coupling between metal-insulator phases in oxides
• Multiple strain-induced phase transitions in LaNiO3 thin films
• Mechanism and Control Parameters of the Coupled Structural and Metal-Insulator Transition in Nickelates
• Rearrangement of Van-der-Waals Stacking and Formation of a Singlet State at $T=90$ K in a Cluster Magnet
• Self-consistent site-dependent DFT+$U$ study of stoichiometric and defective SrMnO${}_3$
• Quantum Anomalous Hall State in Ferromagnetic SrRuO${}_3$ (111) Bilayers
• Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects
• Propagation control of octahedral tilt in SrRuO3 via artificial heterostructuring
• Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition
• Dynamic conductivity scaling in photoexcited V2O3 thin films
• Universal emergence of spatially-modulated structures induced by flexo-antiferrodistortive coupling in multiferroics
• Nonlinear Phononic Control and Emergent Magnetism in Mott Insulating Titanates
• Tuning electromagnetic properties of SrRuO3 epitaxial thin films via atomic control of cation vacancies
• Latent Instabilities in Metallic LaNiO3 Films by Strain Control of Fermi-Surface Topology
• First-principles study of the lattice dynamical properties of strontium ruthenate
• Ab Initio Study of the Intrinsic Exchange Bias at the SrRuO${}_3$/SrMnO${}_3$ Interface
• Interplay between strain, defect charge state and functionality in complex oxides
• Electrostatic engineering of strained ferroelectric perovskites from first-principles
• Oxygen vacancies in strained SrTiO${}_3$ thin films: formation enthalpy and manipulation
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Octahedral Engineering of Orbital Polarizations in Charge Transfer Oxides
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Interplay of epitaxial strain and rotations in PbTiO${}_3$/PbZrO${}_3$ superlattices from first principles
• Relationship between crystal structure and multiferroic orders in orthorhombic perovskite manganites
• Rotomagnetic coupling in fine grained multiferroic BiFeO3: Theory and experiment
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• Strain-induced atomic-scale building blocks for ferromagnetism in epitaxial LaCoO3
• Goldstone-like phonon modes in a (111)-strained perovskite
• Substrate-tuning of correlated spin-orbit oxides
• Structural control of magnetic anisotropy in a strain driven multiferroic EuTiO3 thin film
• Rashba dominated spin-splitting in the bulk ferroelectric oxide perovskite KIO3
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Persistent semi-metal-like nature of epitaxial perovskite CaIrO3 thin films
• Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies
• Electrically driven octahedral rotations in SrTiO3 and PbTiO3
• Control of magnetic anisotropy by orbital hybridization in (La0.67Sr0.33MnO3)n/(SrTiO3)n superlattice
• Structural, transport, optical and electronic properties of Sr${}_2$CoNbO${}_6$ thin films
• Linear roto-antiferromagnetic effect in multiferroics: physical manifestations
• Magnetic orders of LaTiO${}_3$ under epitaxial strain: a first-principles study
• Structural analysis of strained LaVO${}_3$ thin films
• Local polarization in oxygen-deficient LaMnO${}_3$ induced by charge localization in the Jahn-Teller distorted structure
• Modeling functional piezoelectricity in perovskite superlattices with competing instabilities
• Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods
• Convert widespread paraelectric perovskite to ferroelectrics
• The role of the interface in controlling the epitaxial relationship between orthorhombic ${\text{LaInO}}_{\text{3}}$ and cubic ${\text{BaSnO}}_{\text{3}}$
• Inverted orbital polarization in strained correlated oxide films
• Bandwidth Control and Symmetry Breaking in a Mott-Hubbard Correlated Metal
• Two-dimensional Peierls instability via zone boundary Dirac line nodes in layered perovskite oxides
• Giant Tuning of Electronic and Thermoelectric Properties by Epitaxial Strain in p-Type Sr-Doped LaCrO3 Transparent Thin Films
• Cation ordering induced polarization enhancement for $PbTi{O}_3$-$SrTi{O}_3$ ferroelectric-dielectric superlattices
• An XMCD study of magnetism and valence state in iron-substituted strontium titanate
• Octahedral distortions in SrNbO${}_3$: Unraveling the structure-property relation
• Suppression of twinning and enhanced electronic anisotropy of SrIrO3 films
• Octahedral coupling in (111)- and (001)-oriented La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/SrTiO${}_3$ heterostructures
• Epitaxial strain effects on magnetic ordering and spin-phonon couplings in the (SrMnO${}_3$)${}_1$/(LaMnO${}_3$)${}_1$ superlattice from first principles
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• A Bespoke Single-Band Hubbard Model Material
• Coupling of electronic and structural degrees of freedom in vanadate superlattices
• Multilayer engineering of CaVO${}_3$ thin films with SrTiO${}_3$ and LaAlO${}_3$ from DFT+DMFT
• Strain driven sequential magnetic transitions in strained GdTiO3 on compressive substrates: a first-principles study
• Emerging interfacial magnetization in isovalent manganite heterostructures driven by octahedral coupling
• Orientation-dependent magnetism and orbital structure of strained YTiO${}_3$ films on LaAlO${}_3$ substrates
• Strain-induced heteronuclear charge disproportionation in EuMnO${}_3$
• Evidence of linear and cubic Rashba effect in non-magnetic heterostructure
• Strain tunable electronic ground states in two-dimensional iridate thin films
• Advancing from phenomenological to predictive theory of ferroelectric oxide solution properties through consideration of domain walls
• Etching-free dual-lift-off for direct patterning of epitaxial oxide thin films
• Anomalies Of Phase Diagrams And Physical Properties Of Antiferrodistortive Perovskide Oxides
• Intrinsic structural instabilities of domain walls driven by gradient couplings: meandering anferrodistortive-ferroelectric domain walls in BiFeO3
• First-principles analysis of the effect of magnetic states on the oxygen vacancy formation energy in doped La${}_{0.5}$Sr${}_{0.5}$CoO${}_3$ perovskite
• Fixed Volume Effect on Polar Properties and Phase Diagrams of Ferroelectric Semi-ellipsoidal Nanoparticles
• Size Effects of Ferroelectric and Magnetoelectric Properties of Semi-ellipsoidal Bismuth Ferrite Nanoparticles