相关论文: Long-range antiferromagnetic interactions in ZnFe2…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
In electronic systems with long-range Coulomb interaction, the nonlocal Fock exchange term has a band-widening effect. While this effect is included in combined many-body perturbation theory and dynamical mean field theory schemes, it is…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb…
FeGa$_3$ is an unusual intermetallic semiconductor that presents intriguing magnetic responses to the tuning of its electronic properties. When doped with Ge, the system evolves from diamagnetic to paramagnetic to ferromagnetic ground…
By using the method of density-matrix renormalization-group to solve the different spin-spin correlation functions, the nearest-neighbouring entanglement(NNE) and next-nearest-neighbouring entanglement(NNNE) of one-dimensional alternating…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
Charge ordering (CO) with long-periodicities in a geometrically frustrated system, theta-(BEDT-TTF)2X, is numerically studied. We consider interacting fermion models on the anisotropic triangular lattice: the extended Hubbard model and the…
Exchange interactions up to fourth nearest neighbor are shown within a classical local-moment Heisenberg approach to be important to model inelastic neutron scattering data on the fcc kagome antiferromagnet IrMn$_3$. Spin wave frequencies…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
We study the momentum- and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that…
Motivated by recent experiments, we append long ranged Coulomb interactions to dominant strong local correlations and study the resulting $t$-$J$-$V_C$ model for the 2-dimensional cuprate materials. This model includes the effect of short…
Using the dynamical mean-field theory (DMFT) as a `booster-rocket', the functional renormalization group (fRG) can be upgraded from a weak-coupling method to a powerful computation tool for strongly interacting fermion systems. The strong…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
For antiferromagnetically coupled Fe/Cr multilayers the low field contribution to the resistivity, which is caused by the domain walls, is strongly enhanced at low temperatures. The low temperature resistivity varies according to a power…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…