Related papers: Optimization strategies developed on NiO for Heise…
The spin-1/2 alternating Heisenberg chain system Na$_3$Cu$_2$SbO$_6$ features two relevant exchange couplings: $J_{1a}$ within the structural Cu$_2$O$_6$ dimers and $J_{1b}$ between the dimers. Motivated by the controversially discussed…
In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and…
Using fully self-consistent thermal broken-symmetry GW we construct effective magnetic Heisenberg Hamiltonians for a series of transition metal oxides (NiO, CoO, FeO, MnO), capturing a rigorous but condensed description of the magnetic…
The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
It is demonstrated that the signatures of the Hubbard Model in the strongly interacting regime can be simulated by modifying the screening in the limit of zero wavevector in Projector-Augmented Wave GW calculations for systems without…
The Hubbard model at temperatures above the N\'{e}el transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction $U$ and thermal fluctuations. Nevertheless, the understanding…
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, accurate and parameter-free alternative to traditional DFT+$U$…
The effects of including the Hubbard on-site Coulombic correction to the structural parameters and valence energy states of wurtzite ZnO was explored. Due to the changes in the structural parameters caused by correction of hybridization…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO$_4$ and Sr$_2$IrO$_4$ as examples, we investigated the results out of two formalisms based on…
We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the gauge-including projector augmented-wave pseudopotentials…
The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…
We study the phase diagram of the ionic Hubbard model (IHM) at half-filling using dynamical mean field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The…
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic,…
The Taishan Antineutrino Observatory (TAO or JUNO-TAO) is a satellite observatory for the Jiangmen Underground Neutrino Observatory (JUNO), located 44 meters away from the No.1 reactor of the Taishan Nuclear Power Plant. TAO can measure the…
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithium intercalation potentials and Li diffusion barrier…
We investigate the optical properties of the normal state of the infinite-layer La$_{1-x}$Sr$_x$NiO$_2$ using DFT+DMFT. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the…