Related papers: Spin, Orbital and Charge Order at the Interface be…
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site…
We propose a minimal tight-binding model for the electronic interface layer of the LaAlO$_3$/SrTiO$_3$ heterostructure with oxygen vacancies. In this model, the effective carriers are subject to oxygen vacancy induced magnetic impurities.…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…
Understanding the role of defects in oxide heterostructures is crucial for future materials control and functionalization. We hence study the impact of oxygen vacancies (OVs) at variable concentrations on orbital- and spin exchange in the…
To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory (LDA+U) to (n,m) multilayers, 1<n,m<9. If the on-site repulsion on Ti is large enough to model the magnetic insulating behavior of…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
The electronic properties of the polar interface between insulating oxides is a subject of great current interest. An exciting new development is the observation of robust magnetism at the interface of two non-magnetic materials LaAlO_3…
Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generations of electronic devices with enhanced functionalities. The…
Motivated by recent experiments on vanadium spinels, $A$V$_2$O$_4$, that show an increasing degree of electronic delocalization for smaller cation sizes, we study the evolution of orbital ordering (OO) between the strong and…
We report a ground state with strongly coupled magnetic and charge density wave orders mediated via orbital ordering in the layered compound \tbt. In addition to the commensurate antiferromagnetic (AFM) and charge density wave (CDW) orders,…
Transition metal oxides exhibit a wide range of tunable electronic properties arising from the complex interplay of charge, spin, and lattice degrees of freedom, governed by their $d$ orbital configurations, making them particularly…
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…
Charge ordering in the low-temperature monoclinic structure of iron oxoborate (Fe2OBO3) is investigated using the local spin density approximation (LSDA)+U method. While the difference between t_{2g} minority occupancies of Fe^{2+} and…
Quantum confinement at complex oxide interfaces establishes an intricate hierarchy of the strongly correlated $d$-orbitals which is widely recognized as a source of emergent physics. The most prominent example is the (001)…
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…
Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
We propose the origin of the charge-ordered stripe structure with the orbital ordering observed experimentally in La_(1-x)Ca_(x)MnO_(3) (x=1/2, 2/3), in which the long-range Coulomb interaction plays an essential role. We study a Hubbard…