Related papers: Ab-initio calculation of the effective on-site Cou…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
Understanding the effects of electron-electron interactions in half metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
We calculate the strength of the effective onsite Coulomb interaction (Hubbard $U$) in two-dimensional (2D) transition-metal (TM) dihalides MX$_2$ and trihalides MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
The correlated motion of electrons in multi-orbital metallic ferromagnets is investigated in terms of a realistic Hubbard model with {\cal N}-fold orbital degeneracy and arbitrary intra- and inter-orbital Coulomb interactions U and J using…
We examine the mystery of the disputed high-magnetization \alpha"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb…
We investigate the zero-temperature phase diagram and spin-wave properties of a double exchange magnet with on-site Hubbard repulsion. It is shown that even within a simple Hartree -- Fock approach this interaction (which is often omitted…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
We investigate the magnetotransport properties of a diluted half-filled one-band Hubbard model with second-nearest-neighbor hopping on a simple cubic lattice, aiming to explore the possibility of metallicity in diluted antiferromagnetic…
We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
Half-metallic ferromagnets like the full Heusler compounds with formula X$_2$YZ are supposed to show an integer value of the spin magnetic moment. Calculations reveal in certain cases of X = Co based compounds non-integer values, in…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
We theoretically study ferromagnetic (FM) fluctuations that are experimentally observed in the heavily overdoped region of cuprate superconductors. To explore the origin of FM fluctuations, we evaluate the spin susceptibilities of a…
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…