相关论文: $\textit{Ab initio}$ derivation of effective Hamil…

When atomically thin two-dimensional (2D) materials are layered they often form incommensurate non-crystalline structures that exhibit long-period moir{\' e} patterns when examined by scanning probes. In this paper we present an approach…

A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective…

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…

Special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the…

The effect of the the $c$ axis compression on the electronic structure and superconducting properties of the HTSC cuprate La$_{2-x}$Sr$_x$CuO$_4$ at different doping is investigated. The electronic structure of quasiparticle excitations is…

We investigate heavy fermion behaviors in the vanadium spinel LiV_2O_4. We start from a three-orbital Hubbard model on the pyrochlore lattice and derive its low-energy effective Hamiltonian by an approach of real-space renormalization group…

We explore the possibility to control the superconducting (SC) transition temperature at optimal hole doping $T_{c}^{\rm opt}$ in cuprates by tuning the chemical formula (CF). $T_{c}^{\rm opt}$ can be theoretically predicted from the…

We introduce and investigate an effective five-band model for $t_{2g}$ and $e_g$ electrons to describe doped cobalt oxides with Co$^{3+}$ and Co$^{4+}$ ions in two-dimensional CoO$_2$ triangular lattice layers, as in Na$_{1-x}$CoO$_2$. The…

We derive an effective Hamiltonian for spin dynamics of fluctuating smectic stripes from the t-J model in the weak coupling limit t >> J. Besides the modulation of spin magnitude, the high energy hopping term would induce a low-energy…

Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…

In the study of relaxation processes in coherent non-equilibrium dynamics of quenched quantum systems, ultracold atoms in optical superlattices with periodicity two provide a very fruitful test ground. In this work, we consider the dynamics…

We study the low-lying energy clustering patterns of quantum antiferromagnets with p sublattices (in particular p=4). We treat each sublattice as a large spin, and using second-order degenerate perturbation theory, we derive the effective…

We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above…

A surface of a strong topological insulator (STI) is characterized by an odd number of linearly dispersing gapless electronic surface states. It is well known that such a surface cannot be described by an effective two-dimensional lattice…

High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…

We formulate the Hubbard model for the simple cubic lattice in the representation of interacting dimers applying the exact solution of the dimer problem. By eliminating from the considerations unoccupied dimer energy levels in the large U…

We derive effective Hamiltonians for lattice bosons with strong geometrical frustration of the kinetic energy by projecting the interactions on the flat lowest Bloch band. Specifically, we consider the Bose Hubbard model on the one…

We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…