Related papers: Ab initio Derivation of Low-Energy Model for $\kap…
We posit that there exist deep and fundamental relationships between the above seemingly very different materials. The carrier concentration-dependences of the electronic behavior in the conducting organic charge-transfer solids and layered…
The first study of thermal conductivity, $\kappa$, in a quasi-two-dimensional organic superconductor of the $\kappa$-(BEDT-TTF)$_2$X family reveals features analogous to those already observed in the cuprates. The onset of superconductivity…
Menke et al. recently claimed that superconductivity (SC) in the $\kappa$-phase organic charge-transfer solids (CTS) can be understood within the two-dimensional half-filled anisotropic triangular-lattice Hubbard model. Experimentally,…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
We analyze electron transport through relatively short coherent conductors in the presence of Coulomb interaction. We evaluate the current-voltage characteristics of such conductors taking into account the effect of an external environment.…
The apparently counterintuitive carrier concentration-dependent electronic properties of layered cobaltates have attracted wide interest. Here we point out that very similar carrier-concentration dependence has previously been noted in…
We show that a particular class of variational wave functions reproduces the low-energy properties of the Hubbard model in one dimension. Our approach generalizes to finite on-site Coulomb repulsion the fully-projected wave function…
The current efforts to find the materials hosting Kitaev model physics have been focused on Mott insulators of d^5 pseudospin-1/2 ions Ir^{4+} and Ru^{3+} with t_{2g}^5(S=1/2, L=1) electronic configuration. Here we propose that the Kitaev…
We numerically analyze superconductivity (SC) in the cuprate superconductors by using ab initio effective Hamiltonians consisting of the antibonding combination of Cu $3d_{x^2-y^2}$ and O $2p_{\sigma}$ orbitals. We perform variational Monte…
Most available theories for correlated electron transport are based on the Hubbard Hamiltonian. In this effective theory, renormalized hopping and interaction parameters only implicitly incorporate the coupling of correlated charge carriers…
Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled…
Strong correlation effects, which are often associated to the approach to a Mott insulating state, in some cases may be observed even far from half-filling. This typically happens whenever the inter-site Coulomb repulsion induces a tendency…
In a short review-article we first discuss the results, which are mainly devoted to the generalizations of the famous Kohn-Luttinger mechanism of superconductivity in purely repulsive fermion systems at low electron densities. In the…
The generic phase diagram of lightly hole-doped high-$T_c$-cuprates hosts antiferromagnetic insulating phase with well-defined spin-wave excitations. Contrary to the weak-coupling prediction, these modes persist up to the overdoped metallic…
The Hubbard model is a "highly oversimplified model" for electrons in a solid which interact with each other through extremely short ranged repulsive (Coulomb) interaction. The Hamiltonian of the Hubbard model consists of two pieces; H_hop…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
We consider a modified extended Hubbard model (EHM) which, in addition to the on-site repulsion U and nearest-neighbor repulsion V, includes polarization effects in second-order perturbation theory. The model is equivalent to an EHM with…
Three well-known perturbative approaches to deriving low-energy effective theories, the degenerate Brillouin-Wigner perturbation theory (projection method), the canonical transformation, and the resolvent methods are compared. We use the…
We systematically derive low-energy effective Hamiltonians for molecular solids $\beta^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls…