Related papers: Influence of molecular conformations on the electr…

Structural phase transitions are accompanied by a movement of one nucleus (or a few) in the crystallographic unit cell. If the nucleus movement is continuous, a second order phase transition without latent heat results, whereas an abrupt…

Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…

Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…

We present the results of precise correlated-electron calculations on the monomer lattices of the organic charge-transfer solids $\kappa$-(BEDT-TTF)$_2$X for 32 and 64 molecular sites. Our calculations are for band parameters corresponding…

This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…

An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…

The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…

We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…

Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a…

We present an ab initio analysis for the ground-state properties of a correlated organic compound $\kappa$-(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy model from first principles, having short-ranged…

The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…

The Mott insulator $\kappa$-(BEDT-TTF)$_2$Ag$_2$(CN)$_3$ forms a highly-frustrated triangular lattice of $S=1/2$ dimers with a possible quantum-spin-liquid state. Our experimental and numerical studies reveal the emergence of a slight…

In the present paper we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction which describes intersite…

First principles electronic structure calculations of A-15 type Nb$_3$X (X = Al, Ga, In, Ge and Sn) compounds are performed at ambient and high pressures. Mechanical stability is confirmed in all the compounds both at ambient as well as…

It has been more than 40 years since superconductivity was discovered in organic conductors, and the way scientists view organic superconductors has changed over time. At first, the fact that organic conductors exhibit superconductivity was…

We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…

The effects of electron correlation in the quasi-two-dimensional organic conductor \alpha-(BEDT-TTF)2I3 are investigated theoretically by using an extended Hubbard model with on-site and nearest-neighbor Coulomb interactions. A variational…

The physics of the Mott metal-insulator transition (MIT) has attracted huge interest in the last decades. However, despite broad efforts, some key theoretical predictions are still lacking experimental confirmation. In particular, it is not…

The low-temperature electronic state of the layered organic charge-transfer salt $\kappa$-(BETS)$_2$FeCl$_4$ was probed by interlayer electrical resistance measurements under magnetic field. Both above and below $T_{\mathrm{N}}=0.47\,$K,…

The phase diagrams of quasi two-dimensional organic superconductors display a plethora of fundamental phenomena associated with strong electron correlations, such as unconventional superconductivity, metal-insulator transitions, frustrated…