相关论文: Pressure dependence of dynamically screened Coulom…

Using LDA+GTB multi-band approach, we studied the compression dependence of the electronic structure and in-plane superexchange interaction J(P) in the antiferromagnetic La214 at the 0% and 3% - hydrostatic and unaxial (along c axial)…

Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…

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…

Experimental observations of large exciton binding energies and non-hydrogenic Rydberg series in 2D semiconducting TMDs, along with deviations in plasmon dispersion in 2D metallic TMDs, suggest the presence of a nonconventional screening of…

To understand how nonlocal Coulomb interactions affect the phase diagram of correlated electron materials, we report on a method to approximate a correlated lattice model with nonlocal interactions by an effective Hubbard model with on-site…

A dynamic cluster quantum Monte Carlo approximation is used to study the effective pairing interaction of a 2D Hubbard model with a near neighbor hopping $t$ and an on-site Coulomb interaction $U$ . The effective pairing interaction is…

In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…

A linear-response method to calculate the effective Coulomb interaction ($U$) between closed-shell localized electrons is suggested and applied to the $3d$ closed-shell systems (Cu, Zn, and ZnO) based on plane-wave basis density-functional…

Coulomb screening and weak interactions in a hot, magnetized plasma are investigated. Coulomb screening is evaluated in a relativistic thermal plasma in which electrons and positrons are in equilibrium. In addition to temperature effects,…

The effective interaction of downfolded low-energy models for electrons in solids can be obtained by integrating out the high energy bands away from the target band near the Fermi level. Here, we apply the constrained random-phase…

The antiferromagnetic phase of two-dimensional (2D) and three-dimensional (3D) Hubbard model with nearest neighbors hopping is studied on a bipartite cubic lattice by means of the quantum SU(2)xU(1) rotor approach that yields a fully…

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…

Paramagnetism or diamagnetism of a material are shown by parallel or antiparallel directions, respectively, of the induced magnetization under the influence of external magnetic field. Theoretical study of paramagnetic susceptibility and…

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 perform a comprehensive study of cosmological constraints on non-standard neutrino self-interactions using cosmic microwave background (CMB) and baryon acoustic oscillation data. We consider different scenarios for neutrino…

We have studied the extended Hubbard model in the atomic limit. The Hamiltonian analyzed consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…

At the limit of an infinite confinement strength $\omega$, the ground state of a system that comprises two fermions or bosons in a harmonic confinement interacting through the Fermi--Huang pseudopotential remains strongly correlated. A…

We investigate interacting scenarios which belong to a wider class, since they include a dynamical dark energy component whose equation of state follows various one-parameter parametrizations. We confront them with the latest observational…

We study the resonant x-ray magnetic scattering (RXMS) around the K edge of Ni in the antiferromagnet NiO, by treating the 4p states of Ni as a band and the 3d states as localized states. We propose a mechanism that the 4p states are…

High-performance batteries, heterogeneous catalysts and next-generation photovoltaics often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state changes. Demand for accurate DFT modeling of TMOs has increased…