相关论文: Ab initio Derivation of Low-Energy Hamiltonians fo…

Motivated by recent work on Heisenberg antiferromagnetic spin systems on various lattices made up of triangles, we examine the low-energy properties of a chain of antiferromagnetically coupled triangles of half-odd-integer spins. We derive…

We derive an effective spin Hamiltonian for the one-dimensional half-filled Alternating Hubbard model in the limit of strong on-site repulsion. We show that the effective Hamiltonian is a spin $S=1/2$ Heisenberg chain with asymmetric…

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 consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles…

Motivated by recent experiments exploring the spin-orbit-coupled magnetism in $4d$- and $5d$-band transition metal oxides, we study magnetic interactions in Ir- and Rh-based compounds. In these systems, the comparable strength of spin-orbit…

We present the results of the application of a nuclear potential consisting of two- and three-nucleon contact interactions in nuclear structure investigations. The nuclear Hamiltonian has been derived for a very low-energy regime within the…

The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new…

Motivated by the recent discovery of superconductivity in the iron-based ladder compound BaFe$_2$S$_3$ under high pressure, we derive low-energy effective Hamiltonians from first principles. We show that the complex band structure around…

This thesis includes several original results. All of them are already published or submitted for publication. I present here the short summary of main results: The ultraviolet singular structure of the bulk-to-bulk propagators for higher…

We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…

The low-energy effective Hamiltonian of three coupled spin chains with periodic boundary conditions (spin tube) is expressed, in the limit of strong interchain coupling, in terms of XXZ chains coupled by biquadratic exchange interaction. A…

Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa$_2$CuO$_4$ and three-band effective Hamiltonian for La$_2$CuO$_4$ are derived beyond the level of the constrained-GW approximation combined with the…

\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…

We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…

Motivated by the recent Ge hole spin qubit experiments, we construct and study a two-leg spin ladder from a quantum dot array with spin-orbit couplings (SOCs), aiming to uncover the many-body phase diagrams and provide concrete guidance for…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…

Effective spin-orbit (SO) Hamiltonians for conduction electrons in wurtzite heterostructures are lacking in the literature, in contrast to zincblende structures. Here we address this issue by deriving such an effective Hamiltonian valid for…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…