Related papers: Hyperfine interactions at lanthanide impurities in…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation of state, and lattice strain, as functions of the Coulomb…
The complex investigation of dc transport and magnetic properties of the epitaxial manganite/iridate heterostructure was carried out by mean of X-ray (XRD), dc resistance measurements, ferromagnetic resonance (FMR) and polarized neutron…
The effect of a short--range impurity on the transmission through a saddle--point potential for an electron, moving in a strong magnetic field, is studied. It is demonstrated that for a random position of an impurity and random sign of its…
The frustrated magnet Bi2Fe4O9 has been reported to exhibit complex spin dynamics coexisting with conventional spin wave excitations. The magnetic Fe3+ (S = 5/2) ions are arranged into a distorted two-dimensional Cairo pentagonal lattice…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
The strategy of breaking antiferromagnetic (AFM) ground state in alpha-Fe2O3 by doping non-magnetic Sc3+ ions at the Fe3+ sites has been used in Fe2-xScxO3 system (x = 0.2-1.0). The material has been stabilized in single-phase (rhombohedral…
We find evidence that superconductivity intrudes into the paramagnetic-to-magnetic transition of the Kondo lattice model if magnetic frustration is added. Specifically, we study by variational method the model on a square lattice in the…
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the…
Electric field induced localization properties of a tight-binding ladder network in presence of backbone sites are investigated. Based on Green's function formalism we numerically calculate two-terminal transport together with density of…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
The quantum Hall (QH) effect in two-dimensional (2D) electrons and holes in high quality graphene samples is studied in strong magnetic fields up to 45 T. QH plateaus at filling factors $\nu=0,\pm 1,\pm 4$ are discovered at magnetic fields…
We review theoretical concepts and models for materials with strongly correlated d- or f electrons. We discuss low-energy effective models and the renormalized band method for Ce-based Kondo lattice systems. They are applied to the analysis…
The lattice dynamics and the effect of pressure on superconducting LiFeAs in both nonmagnetic (NM) and striped antiferromagnetic (SAF) phases are investigated using the plane-wave pseudopotential, density-functional-based method. While the…
A 1D model hamiltonian that is motivated by the recent discovery of the heavy-fermion behavior in the cuprates of the $Nd_2CuO_4$ type is studied. It consists of $t-J$ interacting conduction electrons coupled to a lattice of localized spins…
We investigate open quantum dynamics for a one-dimensional incommensurate Aubry-Andr\'{e}-Harper lattice chain, a part of which is initially filled with electrons and is further connected to dephasing probes at the filled lattice sites.…
Laser cooled lanthanide atoms are ideal candidates with which to study strong and unconventional quantum magnetism with exotic phases. Here, we use state-of-the-art closed-coupling simulations to model quantum magnetism for pairs of…
Motivated by quantum chemistry calculations, showing that molecular adsorption in graphene takes place on preferential sites of the honeycomb lattice, we study the effect of an isolated impurity on the local electronic properties of a…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
We examine theoretically and experimentally the localized %and extended electrical modes existing in a bi-inductive electrical lattice containing a bulk or a surface capacitive impurity. By means of the formalism of lattice Green's…