相关论文: Charge redistribution at Pd surfaces: ab initio gr…

We report here on a direct and non-invasive measurement of the charge and its distribution in a Kondo correlated quantum dot (QD). A non-invasive potential-sensitive detector in proximity with the QD reveals that even though the conductance…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…

Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…

Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…

Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…

We study the deformation of a Fermi surface (FS) near charge-ordering (CO) transition. By applying a fluctuation-exchange approximation to the two-dimensional extended Hubbard model, we show that the FS is largely modified by strong charge…

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties,…

The bandstructure of the prototypical charge-transfer insulator NiO is computed by using a combination of an {\it ab initio} bandstructure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a…

We review theoretical investigations on the origin of the orbital selective phase where localized and itinerant electrons coexist in the d shell at intermediate strength of the on-site Coulomb interactions between electrons. In particular,…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the…

A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…

To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…

To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We…

We study the quantum transition from a strongly correlated metal, with heavy fermionic quasiparticles, to a metal with commensurate charge or spin density wave order. To this end, we introduce and numerically analyze a large dimensionality…

The band bending (BB) effect on the surface of the second-generation topological insulators implies a serious challenge to design transport devices. The BB is triggered by the effective electric field generated by charged impurities close…

In this study, we investigate the metal-insulator transition of charge transfer type in high-temperature cuprates. We first show that we must introduce a new band parameter in the three-band d-p model to reproduce the Fermi surface of high…

The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…

Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…