Related papers: Variation of Electron-electron interaction in pyro…
The cubic symmetry of pyrochlore iridium oxides R2Ir2O7 (R = Nd, Eu, and Pr) has been investigated by high resolution X-ray diffraction experiments down to 4 K,in order to clarify the relationship between the metal-insulator transition…
We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7…
Rare-earth materials hold promise to realize exotic magnetic states owing to synergy between electron correlations and spin-orbit coupling. Recently, quasi-two-dimensional honeycomb magnets $A_2$PrO$_3$ ($A$ = alkali metals) were predicted…
We perform first-principles calculations to determine the electronic, magnetic and transport properties of rare-earth dichalcogenides taking a monolayer of the H-phase EuS$_2$ as a representative. We predict that the H-phase of the EuS$_2$…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
Stimulated by recent works highlighting the indispensable role of Coulomb interactions in the formation of helical chains and chiral electronic order in the elemental chalcogens, we explore the p-orbital Hubbard model on a one-dimensional…
We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…
We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the 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…
Novel phases of two dimensional electron systems resulting from new surface or interface modified electronic structures have generated significant interest in material science. We utilize photoemission spectroscopy to show that the…
The superconducting pyrochlore oxide Cd2Re2O7 (Tc = 1 K), which is now considered as a candidate of the spin-orbit-coupled metal, shows an inversion-symmetry-breaking structural transition at Ts1 = 200 K. Ts1 decreases with increasing…
In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced,…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to have localized valence electrons, implying strong electronic correlations.…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
Atomically thin transition metal dichalcogenides (TMDCs) such as MoS$_2$ and WSe$_2$ are emerging as a new platform for exploring many-body effects. Coulomb interactions are markedly enhanced in these materials because of the reduced…