相关论文: Charge Fractionalization in Oxide Heterostructures…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
By applying Berry-phase theory for the effective half-filled Hubbard model, we derive an analytical expression for the electronic polarization driven by the relativistic spin-orbit (SO) coupling. The model itself is constructed in the…
Electronic properties of transition metal oxides at interfaces are influenced by strain, electric polarization and oxygen diffusion. Linear dichroism (LD) x-ray absorption, diffraction, transport and magnetization on thin La0.7Sr0.3MnO3…
Variety of conducting heterointerfaces have been made between SrTiO3 substrates and thin capping layers of distinctly different oxide materials that can be classified into polar band insulators (e.g. LaAlO3), polar Mott insulators (e.g.…
Twisted heterostructures of two-dimensional crystals offer almost unlimited scope for the design of novel metamaterials. Here we demonstrate a room-temperature ferroelectric semiconductor that is assembled using mono- or few- layer MoS2.…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
In quantum Hall edge states and in other one-dimensional interacting systems, charge fractionalization can occur due to the fact that an injected charge pulse decomposes into eigenmodes propagating at different velocities. If the original…
Recently, it has been shown how topological phases of matter with crystalline symmetry and $U(1)$ charge conservation can be partially characterized by a set of many-body invariants, the discrete shift $\mathscr{S}_{\text{o}}$ and electric…
Van der Waals heterostructures give access to a wide variety of new phenomena that emerge thanks to the combination of properties brought in by the constituent layered materials. We show here that owing to an enhanced interaction cross…
We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer…
A combined study of transport, thermodynamic, neutron diffraction, nuclear magnetic resonance measurements and first principles calculation were performed for $\beta$-V$_2$PO$_5$ single crystal. It was shown to be a semiconductor with a…
Electron paramagnetic resonance (EPR) study of air-physisorbed defective carbon nano-onions evidences in favor of microwave assisted formation of weakly-bound paramagnetic complexes comprising negatively-charged O2- ions and edge carbon…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and…
The transmission electron microscopy observations of the charge ordering (CO) which governs the electronic polarization in LuFe2O4-x clearly show the presence of a remarkable phase separation at low temperatures. Two CO ground states are…
We study the problem of injecting single electrons into interacting one-dimensional quantum systems, a fundamental building block for electron quantum optics. It is well known that such injection leads to charge and energy…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…