Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT

Abstract

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of about -2%. This transition is driven by strain-induced changes in the crystal-field splitting between the Ti t2g orbitals, which in turn are intimately related to the collective tilts and rotations of the oxygen octahedra in the orthorhombically distorted Pbnm perovskite structure. An accurate treatment of the underlying crystal structure is therefore crucial for a correct description of the observed metal-insulator transition. Our theoretical results are consistent with recent experimental observations, and demonstrate that metallic behavior in heterostructures of otherwise insulating materials can emerge also from mechanisms other than genuine interface effects.

5 pages, 4 figures, plus supplementary material (4 pages, 4 figures); replaced with slightly revised published version

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Continuous-time Monte Carlo methods for quantum impurity models
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• The Mott insulator LaTiO_3 in heterostructures with SrTiO_3 is metallic
• Rubidium superoxide: a p-electron Mott insulator
• Formation of orbital-selective electron states in LaTiO${}_3$/SrTiO${}_3$ superlattices

Cited by in corpus (13)

• Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study
• Universality in the Electronic Structure of 3d Transition Metal Oxides
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• Strain Tuning of Plasma Frequency in Vanadate, Niobate, and Molybdate Perovskite Oxides
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Oxygen Vacancies in Strontium Titanate: a DFT+DMFT study
• DFT+DMFT study of oxygen vacancies in a Mott Insulator
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• Strain-controlled Insulator-Metal Transition in YTiO3/SrTiO3 Superlattices: A First-Principles Study
• Insulator-to-metal Mott transition facilitated by lattice deformation in monolayer $\alpha$-RuCl${}_3$ on graphite
• Orientation-dependent magnetism and orbital structure of strained YTiO${}_3$ films on LaAlO${}_3$ substrates
• Oxide Heterostructures from a Realistic Many-Body Perspective