Related papers: Orbital Polarization in Strained LaNiO$_{3}$: Stru…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…
We report on a systematic study of the temperature-dependent Hall coefficient and thermoelectric power in ultra-thin metallic LaNiO$_3$ films that reveal a strain-induced, self-doping carrier transition that is inaccessible in the bulk. As…
Strained thin films of charge/orbital ordered (CO/OO) $Nd_{0.5}Ca_{0.5}MnO_3$ (NCMO) with various thickness have grown on (100)-SrTiO$_3$ and (100)-LaAlO$_3$ substrates, by using the Pulsed Laser Deposition (PLD) technique. The thickness of…
Polar crystals composed of charged ionic planes cannot exist in nature without acquiring surface changes to balance an ever-growing dipole. The necessary changes can manifest structurally or electronically. An electronic asymetry has long…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
Strain effects on epitaxial thin films of LaNiO3 grown on different single crystalline substrates are studied by Raman scattering and first-principles simulation. New Raman modes, not present in bulk or fully-relaxed films, appear under…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi…
The orbital degree of freedom in rare-earth nickelates is typically inactive across the temperature-driven metal-insulator transition, where the system develops two inequivalent Ni sites associated with Ni-O bond disproportionation and…
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…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…
Using density functional theory calculations including a Hubbard $U$ term we explore the effect of strain and confinement on the electronic ground state of superlattices containing the band insulator LaAlO$_3$ and the correlated metal…
We investigate the physical mechanisms for achieving an electrical control of conventional spin-singlet superconductivity in thin films by focusing on the role of surface orbital polarization. Assuming a multi-orbital description of the…
Orbital polarization and electronic correlation are two essential aspects in understanding the normal state and superconducting properties of multiorbital FeAs-based superconductors. In this Letter, we present a systematical study on the…
We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…
VO2 is a strongly correlated material, which undergoes a reversible metal insulator transition (MIT) coupled to a structural phase transition upon heating (T= 67{\deg} C). Since its discovery the nature of the insulating state has long been…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…
Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest…
Oxygen octahedral rotations have been measured in short-period (LaNiO$_3$)$_n$/(SrMnO$_3$)$_m$ superlattices using synchrotron diffraction. The in-plane and out-of-plane bond angles and lengths are found to systematically vary with…
Epitaxial strain, layer confinement and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties in complex metal oxides. Nickelate heterostructures, based on…