Related papers: Ab initio Derivation of Low-Energy Model for $\kap…
We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
To describe the cuprate superconductors, models of strongly correlated electronic systems, such as the Hubbard or t-J models, are commonly employed. To study these models, projected (Hubbard) operators have to be used. Due to the…
Motivated by recent experiment on the Na$_4$Ir$_3$O$_8$ compound we study the Hubbard model on the "hyper-kagome lattice", which forms a three-dimensional network of corner sharing triangles, using dynamical cluster approximation (DCA)…
The $\kappa$-(ET)$_2$X layered conductors (where ET stands for BEDT-TTF) are studied within the dimer model as a function of the diagonal hopping $t^\prime$ and Hubbard repulsion $U$. Antiferromagnetism and d-wave superconductivity are…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
The damaging effect of strong electron-electron repulsion on regular, electron-phonon %$s$-wave superconductivity is a standard tenet. In spite of that, an increasing number of compounds such as fullerides and more recently alkali-doped…
We find the eigenvalues $E_{\alpha} $ and eigenvectors $|E_{\alpha}>$ of the extended Hubbard dimer and we represent each part $E_{\alpha} |E_{\alpha}> < E_{\alpha} |$ of the dimer Hamiltonian $(\alpha =1,2,...,16)$in the second…
Some relevant transport properties of solids do not depend only on the spectrum of the electronic Hamiltonian, but on finer properties preserved only by unitary equivalence, the most striking example being the conductance. When interested…
Recent experiment has unveiled an anomalously strong electron-electron attraction in one-dimensional copper-oxide chain Ba$_{2-x}$Sr$_x$CuO$_{3+\delta}$. While the near-neighbor electron attraction $V$ in the one-dimensional extended…
In the most studied family of organic superconductors kappa-(BEDT-TTF)_2X, the BEDT-TTF molecules that make up the conducting planes are coupled as dimers. For some anions X, an antiferromagnetic insulator is found at low temperatures…
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.…
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…
A series of accurate ab initio calculations on Cu_pO-q finite clusters, properly embedded on the Madelung potential of the infinite lattice, have been performed in order to determine the local effective interactions in the CuO_2 planes of…
We report X-ray irradiation-induced carrier doping effects on the electrical conductivity in the organic dimer-Mott insulators $\kappa$-(ET)$_{2}$$X$ with $X =$ Cu[N(CN)$_{2}$]Cl and Cu$_{2}$(CN)$_{3}$. For…
We have derived the effective low energy Hamiltonian for Zn or Ni substituted high-T_c cuprates from microscopic three-band models consisting of the most relevant Cu or impurity 3d and O 2p orbitals. We find that both scattering potential…
The electrodynamic response of the organic spin-liquid candidate $\kappa$-(BEDT-TTF)$_2$Cu$_2$(CN)$_3$ has been measured in an extremely wide energy range ($10^{-13}$ to 2 eV) as a function of temperature (5 to 300 K). Below the Mott gap,…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
We report specific heat measurements of the organic superconductors $\kappa$-(ET)$_2$Cu(NCS)$_2$ and $\kappa$-(ET)$_2$Cu[N(CN)$_2$]Br. When the magnetic field is rotated in the highly conducting planes at low temperature ($T\simeq 0.4$ K),…