相关论文: Quantum chemical insights into hexaboride electron…

Strong electron correlations in rare earth hexaborides can give rise to a variety of interesting phenomena like ferromagnetism, Kondo hybridization, mixed valence, superconductivity and possibly topological characteristics. The theoretical…

In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter physics, and for their applications in advanced technological fields. Among these compounds, LaB$_6$ has a special place,…

The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…

Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…

This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…

Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…

We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…

Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…

By doing quantum Monte Carlo ab initio simulations we show that dipolar excitons, which are now under experimental study, actually are strongly correlated systems. Strong correlations manifest in significant deviations of excitation spectra…

We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with…

Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…

The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…

Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…

We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1-xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons…

We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…

It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…

Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to…

We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…

One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…

Motivated by the recent discovery of superconductivity in the pentalayer nickelate Nd$_6$Ni$_5$O$_{12}$ [Nature Materials 10.1038], we calculate its electronic structure and superconducting critical temperature. We find that electronic…