Lattice relaxation, electronic screening, and spin and orbital phase diagram of LaTiO$_3$/SrTiO$_3$ superlattices

Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter defined as the difference between t2g occupancies of Ti$^{3+}$ and Ti$^{4+}$ cations is large and gives direct evidence for charge ordering. Ti 4s and 4p states make a large contribution to the static "screening" of the total 3d charge diffe...

High-resolution resonant inelastic x-ray scattering has been used to determine the momentum dependence of orbital excitations in Mott-insulating LaTiO$_3$ and YTiO$_3$ over a wide range of the Brillouin zone. The data are compared to calculations in the framework of lattice-driven and superexchange-driven orbital ordering models. A superexchange model in which the experimentally observed modes are attributed to two-orbiton excitations yields the best description of the data.

Determining the electronic structure of La$_3$Ni$_2$O$_7$ is an essential step towards uncovering their superconducting mechanism. It is widely believed that the bilayer apical oxygens play an important role in the bilayer La$_3$Ni$_2$O$_7$ electronic structure. Applying the hybrid exchange-correlation functionals, we obtain a more accurate electronic structure of La$_3$Ni$_2$O$_7$ at its high-pressure phase, where the binding $d_{z^2}$ band is below the Fermi level owing to ...

The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus \emph{U} method. It is found that an insulator-metal transition occurs when a compressive strain of 0.2\% is applied. The structural analyses reveal that the presence of metallic state in such superlattices accompanies structural phase transitio...

The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat electronic correlations, we find: $(i)$ ferro-orbital order in the Mott insulating state without orbital degeneracy, $(ii)$ a continuous filling induced transition to the paramagnetic metal (PM) with $x$, and $(iii)$ excellent quantitative agr...

Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO$_3$) and ferromagnetic ones (e.g., YTiO$_3$), are important functional materials. Recent theoretical studies predicted multiferroic states in strained EuTiO$_3$ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted LaTiO3. Our ...

We present a theory of spin and orbital states in Mott insulator $LaTiO_3$. The spin-orbital superexchange interaction between $d^1(t_{2g})$ ions in cubic crystal suffers from a pathological degeneracy of orbital states at classical level. Quantum effects remove this degeneracy and result in the formation of the coherent ground state, in which the orbital moment of $t_{2g}$ level is fully quenched. We find a finite gap for orbital excitations. Such a disordered state of local...

We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined with several basis sets of varying size/quality. We show how these combination's predictive ability varies significantly, both for STO's cubic and antiferrodistortive (AFD) phases, with the greatest variation in functional/basis set efficacy seen in modeling the AFD phase. The screened hybrid funct...

First-principles calculation was used to study the structural and electronic features of the low dimensional oxide structure, SrTiO_{3}/Sr_{1-x}La_{x}TiO_{3} (x=0.25) superlattices, constructed by submonolayer low dimensional La doping into SrTiO_{3}. We demonstrate a dimensionality crossover from three-dimensional to two-dimensional (3D \to 2D) electronic behavior in the system. Two types of carriers, one confined to 2D and the other extended, exhibit distinct tunable (3D \t...

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$, we examine the evolution of the Raman-active phonon modes with temperature. We find that the $A_{1g}$ Raman mode, whose frequency is sensitive to the electronic band structure, is a useful signature to characterize the octahedral rotations ...