Related papers: Electron correlation and spin-orbit coupling effec…
The neutron powder diffraction, specific heat, thermal conductivity, and Raman scattering measurements were presented to study the interplays of lattice, phonons and electrons of the Sr-doping Ba1-xSrxSnO3 (x was less than or equal to 0.1).…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic…
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…
Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
We report on the influence of spin-orbit coupling (SOC) in the Fe-based superconductors (FeSCs) via application of circularly-polarized spin and angle-resolved photoemission spectroscopy. We combine this technique in representative members…
We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the…
Research efforts on the low temperature magnetic order and electronic properties of U$_3$O$_8$ have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
Recently, a series of noncentrosymmetric superconductors has been a subject of considerable interest since the discovery of superconductivity in CePt_3Si. In noncentrosymmetric materials, the degeneracy of bands is lifted in the presence of…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We investigate the nature of the 5$f$ electrons in the unconventional odd-parity superconductor UTe$_2$, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
The strong electron correlation in the cuprates can lead to an enhanced effective mass for both bosonic and fermionic quasiparticles. Where this correlation is characterized by a length that is inversely proportional to the effective…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…