相关论文: Charge redistribution at Pd surfaces: ab initio gr…
For a wide class of noninteracting tight-binding models in one dimension we present an analytical solution for all scattering and edge states on a half-infinite system. Without assuming any symmetry constraints we consider models with…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
Charge redistribution at interfaces is crucial for electronic applications of high-Tc superconductors, since the band structure is modified on a local scale. We address the normal-state electronic structure of YBa2Cu3O7 (YBCO) at an…
Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the…
The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian.…
We apply general variational techniques to the problem of the counterion distribution around highly charged objects where strong condensation of counterions takes place. Within a field-theoretic formulation using a fluctuating electrostatic…
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
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…
We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO$_3$/SrTiO$_3$(001) heterointerfaces of both n- and p-types allowing for non-stoichiometric composition. Using two different…
We propose a two-dimensional time-reversal invariant system of essentially non-interacting electrons on a square lattice that exhibits configurations with fractional charges e/2. These are vortex-like topological defects in the dimerization…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
Charge redistribution across heterojunctions has long been utilized to induce functional response in materials systems. Here we examine how the composition of the terminating surface affects charge transfer across a heterojunction…
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…