Related papers: Correlation effects in insulating surface nanostru…
The role of electronic correlation effects for a realistic description of the electronic properties of LaAlO3/SrTiO3 heterostructures as covered by the on-site Coulomb repulsion within the GGA+U approach is investigated. Performing a…
Results of LSDA and LSDA+U calculations of the electronic structure and magnetic configurations of the 50% hole-doped pseudocubic perovskite La0.5Sr0.5MnO3 and double layered LaSr2Mn2O7 are presented. We demonstrate that the on-site Coulomb…
We study the problem of a single Dirac fermion in a quantizing orbital magnetic field, when the chemical potential is at the Dirac point. This can be realized on the surface of a topological insulator, such as Bi2Se3, tuned to neutrality.…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
In a magnetic field two-dimensional (2d) electron systems host, with quenched kinetic energy, a variety of many-body correlation phenomena, such as interaction-driven new states and associated collective excitations over them. In a magnetic…
Magnetic nanostructures on non-magnetic or magnetic substrates have attracted strong attention due to the development of new experimental methods with atomic resolution. Motivated by this progress we have extended the full-potential…
We investigate two-site electronic correlations within generalized Hubbard model, which incorporates the conventional Hubbard model (parameters: $t$ (hopping between nearest neighbours), $U$ (Coulomb repulsion (attraction)) supplemented by…
Electron correlations in the two-orbital Hubbard model at half-filling are investigated by combining dynamical mean field theory with the exact diagonalization method. We systematically study how the interplay of the intra- and inter-band…
With recent experiments investigating the optical properties of progressively smaller plasmonic particles, quantum effects become increasingly more relevant, requiring a microscopic description. Using the density matrix formalism we analyze…
We investigate the influence of spin-orbit coupling on the Kondo effects in carbon nanotube quantum dots, using the numerical renormalization group technique. A sufficiently large spin-orbit coupling is shown to destroy the SU(4) Kondo…
In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…
We study a system of two Coulombically interacting electrons in an external harmonic potential in the presence of an on-centre Coulomb impurity. Detailed results for the dependencies of the reduced von Neumann entropy on the control…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…
We study the effects of strong electron-electron interactions on the surface of cubic topological Kondo insulators (such as samarium hexaboride, SmB$_6$). Cubic topological Kondo insulators generally support three copies of massless Dirac…
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…