Related papers: Electron correlation and spin-orbit coupling effec…
The effects of electron correlation in the quasi-two-dimensional organic conductor \alpha-(BEDT-TTF)2I3 are investigated theoretically by using an extended Hubbard model with on-site and nearest-neighbor Coulomb interactions. A variational…
The Heavy Fermion state in UPd2Al3 may be approximately described by a dual model where two of the three U- 5f electrons are in a localized state split by the crystalline electric field into two low lying singlets with a splitting energy of…
We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…
We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$…
It has been a great challenge to explore many-body effects in heavy fermion systems with $ab$-$initio$ approaches. We computed the electronic structure of UTe$_{2}$ without purposive judgements, such as intentional selection of on-site…
The two-dimensional Rashba-Hubbard model is investigated in order to clarify the electron correlation effects in non-centrosymmetric metals. The renormalization effect on Rashba spin-orbit coupling (RSOC) is calculated on the basis of…
We consider the electronic structure of, and magnetic exchange (spin) interactions between, nominally nonmagnetic Eu^3+ ions (4f^6, S=3, L=3, J=0) within the context of the rocksalt structure compounds EuN and EuP. Both compounds are ionic…
We use Kohn-Sham spin-density-functional theory to study the statistics of ground-state spin and the spacing between conductance peaks in the Coulomb blockade regime for both 2D isolated and realistic quantum dots. We make a systematic…
The present study has been carried out to understand the effect of electronic correlations on the recently found fermions in CoSi. For which the spectral functions of bulk and (001) surface of CoSi have been investigated by using DFT+DMFT…
The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
We perform a systematic exact diagonalization study of spin-orbit coupling effects for stationary few-electron states confined in quasi two-dimensional double quantum dots. We describe the spin-orbit-interaction induced coupling between…
First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide…
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5$f$ states and strongly correlated electronic states. In this paper, we exhaustively investigate the correlated…
We examine the degree of 5f electron localization in URu2Si2 using spin-orbit sum rule analysis of the U N4,5 (4d \to 5f) edge. When compared to {\alpha}-U metal, US, USe, and UTe, which have increasing localization of the 5f states, we…
We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic properties of SmFeAsO. The results indicate that AFM ordering…
We report a theoretical study of electron spin resonance in bulk topological insulators, such as Bi2Se3, Bi2Te3 and Sb2Te3. Using the effective four-band model, we find the electron energy spectrum in a static magnetic field and determine…
A family of V-based kagome metals AV$_3$Sb$_5$ (A = Cs, Rb, K) presents an intriguing platform for exploring the interplay of time-reversal symmetry breaking, nontrivial topological bands, and electron correlations, resulting in a range of…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system…