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We investigated the electronic states of the quasi-one-dimensional organic conductors $\delta'_{P}$-(BPDT-TTF)$_2$ICl$_2$ and $\delta'_{C}$-(BPDT-TTF)$_2$ICl$_2$, both of which are insulating at room temperature owing to strong electron…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We study the charge and spin density distributions of excitonic insulator (EI) states in the tight-binding approximation. We first discuss the charge and spin densities of the EI states when the valence and conduction bands are composed of…
We consider electrons on a honeycomb or triangular lattice doped to the saddle point of the bandstructure. We assume system parameters are such that spin density wave (SDW) order emerges below a temperature $T_N$ and investigate the nature…
We report on the observation of a high-density, band insulating state in a three-dimensional optical lattice clock. Filled with a nuclear-spin polarized degenerate Fermi gas of 87Sr, the 3D lattice has one atom per site in the ground…
The families of organic charge-transfer salts $\kappa$-(BEDT-TTF)$_2X$ and $\kappa$-(BETS)$_2X$ have proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been…
The electronic properties of quarter-filled organic materials showing spin-Peierls transition are investigated theoretically. By studying the one-dimensional extended Peierls-Hubbard model analytically as well as numerically, we find that…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
The origin of the quasi two-dimensional behavior of PdCoO2 and PtCoO2 is investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
We study a model of strongly interacting spinless fermions on an anisotropic triangular lattice. At half-filling and the limit of strong repulsive nearest-neighbor interactions, the fermions align in stripes and form an insulating state.…
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…
Full quantum-mechanical description of electrons moving in 3D structures with unidirectional periodic modulation subject to tilted magnetic fields requires an extensive numerical calculation. To understand magneto-oscillations in such…
Magnetic structures of organic Mott insulators X[Pd(dmit)2]2 (X=Me4P, Me4Sb), of which electronic states are located near quantum spin liquid (X=EtMe3Sb), are demonstrated by 13C NMR. Antiferromagnetic spectra and nuclear relaxations show…
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential.…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…