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

A general approach is derived for constructing an effective spin-orbit Hamiltonian for nonmagnetic materials, which is useful for calculating spin-dependent properties near an arbitrary point in momentum space with pseudospin degeneracy.…

We derive an effective spin Hamiltonian for the one-dimensional half-filled asymmetric ionic Hubbard model with alternating on-site interaction in the limit of strong repulsion. It is shown that the effective Hamiltonian is that of a spin…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

Using maximally localized Wannier functions obtained from DFT calculations, we derive an effective Hubbard Hamiltonian for a bilayer of Sr$_3$Cr$_2$O$_7$, the $n=2$ member of the Ruddlesden-Popper Sr$_{n+1}$Cr$_n$O$_{3n+1}$ system. The…

A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…

Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…

Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. Our study reveals that this compound is a 2D coupled…

We consider a half-filled system of spin-1/2 fermions on a triangular ladder with spin-dependent hopping in the presence of spin-dependent flux. Using the Schrieffer-Wolff transformation, we derive an effective spin Hamiltonian describing…

Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the spin-orbit interaction and thus generate a mechanism for spin-phonon coupling, which needs to be incorporated in any…

We derive an effective spin Hamiltonian for the one-dimensional half-filled tetramerized ionic-Hubbard model in the limit of strong on-site repulsion. We show that the effective Hamiltonian which describes the low-energy spin sector of the…

Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated…

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and 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…

We consider here the problem of a "giant spin", with spin quantum number S>>1, interacting with a set of microscopic spins. Interactions between the microscopic spins are ignored. This model describes the low-energy properties of magnetic…

A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…

Recently discovered advanced materials, such as heavy fermions, frequently exhibit a rich phase diagram suggesting the presence of different competing interactions. A unified description of the origin of these multiple interactions, albeit…

The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…

We implement the effective field theory for gravitating spinning objects in the post-Newtonian scheme at the next-to-next-to-leading order level to derive the gravitational spin-orbit interaction potential at the third and a half…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

We have investigated the electronic structure of Sr2IrO4 using core level resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory…