Related papers: Electron correlation and spin-orbit coupling effec…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
We have investigated the band structure at the $\Gamma$ point of the three-dimensional (3D) topological insulator Bi$_2$Se$_3$ using magneto-spectroscopy over a wide range of energies ($0.55-2.2$\,eV) and in ultrahigh magnetic fields up to…
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…
We use inelastic neutron scattering (INS) to investigate the effect of electron correlations on spin dynamics in the iron-based superconductor Ba$_{0.75}$K$_{0.25}$Fe$_{2}$As$_{2}$. Our INS data show a spin-wave-like dispersive feature,…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
Strong spin-orbital coupling (SOC) was found previously to lead to dramatic effects in quantum materials, such as those found in topological insulators. It was shown theoretically that local noncentrosymmetricity resulting from the rotation…
Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
We investigated effects of a Rashba-type spin-orbit coupling (SOC) on the condensed density and superfluid density tensor of a two-component Fermi gas in the BCS-BEC crossover at zero temperature. In anisotropic three dimensions (3D), we…
We examine the impact of interfacial phonons on the superconducting state of FeSe/SrTiO$_3$ developing a material's specific multiband, full bandwidth, and anisotropic Eliashberg theory for this system. Our self-consistent calculations…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory…
Motivated by the recent experimental evidence of commensurate surface charge density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have…
Motivated by recent studies which show that topological phases may emerge in strongly correlated electron systems, we theoretically study the strong electron correlation effect in a three-dimensional topological insulator, which effective…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin…