相关论文: Electronic structure of (LaNiO$_3$)$_2$/(LaAlO$_3$…

We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…

Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…

By combining ab initio simulations including an on-site Coulomb repulsion term and Boltzmann theory, we explore the thermoelectric properties of (LaNiO$_3$)$_n$/(LaAlO$_3$)$_n$(001) superlattices ($n=1,3$) and identify a strong dependence…

We investigate the lattice structure of heterostructures comprising of ferroelectric BaTiO$_3$ (BTO) thin films and BaBiO$_3$ (BBO), the insulating parent-compound of the high Tc superconductor. Motivated by theoretical predictions of…

Interface structure at polar/non-polar interfaces has been shown to be a key factor in controlling emergent behavior in oxide heterostructures, including the LaFeO$_3$/$\textit{n}$-SrTiO$_3$ system. We demonstrate via high energy resolution…

Electronic structure of stripe ordered La$_{2-x}$Sr$_{x}$NiO$_{4}$ is investigated. The system with x=1/3 is insulator, in LSDA+U calculations, and shows charge and spin stripe, consistent with the experimental results. Highly correlated…

The quest to understand, design, and synthesize new forms of quantum matter guides much of contemporary research in condensed matter physics. One-dimensional (1D) electronic systems form the basis for some of the most interesting and exotic…

We have calculated the electronic structure of V2O3 associated with the V3+ ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm 3T1g are a physical reason for…

Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…

We report on optical studies of the Ruddlesden-Popper nickelates La$_{n+1}$Ni$_{n}$O$_{3n+1}$ with $n = 2$ (La$_{3}$Ni$_{2}$O$_{7}$), $n = 3$ (La$_{4}$Ni$_{3}$O$_{10}$) and $n = \infty$ (LaNiO$_{3}$). As the number of the NiO$_{6}$…

Motivated by recent scanning tunneling microscopy experiments on surfaces of Bi$_{1-x}$Sb$_{x'}$\cite{yazdanistm,gomesstm} and Bi$_2$Te$_3$,\cite{kaptunikstm,xuestm} we theoretically study the electronic structure of a 3-dimensional (3D)…

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…

The recent discovery of superconductivity in bilayer La$_3$Ni$_2$O$_7$ (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La$_3$Ni$_2$O$_6$…

Layered ruthenates are a unique class of systems which manifests a variety of electronic and magnetic features emerged from competing energy scales. At the heart of such features lies the multi-orbital physics, especially, the…

We present a theoretical study of a model heterostructure for a Mott-insulator sandwiched between two band insulators, such as SrTiO3/LaTiO3. Particular emphasis is given on the interplay between magnetism and inhomogeneous charge…

We investigate the role of electron correlation in the electronic structure of honeycomb lattice Li$_2$RuO$_3$ using photoemission spectroscopy and band structure calculations. Monoclinic Li$_2$RuO$_3$ having Ru network as honeycomb lattice…

The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…

The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…

We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an…

The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…