Related papers: Relative energetics and structural properties of z…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
We study the temperature dependence of the specific heat in the periodic Anderson model as function of the on-site Coulomb interaction, hybridization, and position of the f-electrons energy level. At strong coupling (U=infinity) we use…
The structure and the dielectric properties of Pb(Zn1/3Nb2/3)O3 (PZN) crystal have been investigated by means of high-resolution synchrotron x-ray diffraction (with an x-ray energy of 32 keV) and dielectric spectroscopy (in the frequency…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
This study details the conditions under which strong-coupling perturbation theory can be applied to the molecular crystal model, a fundamental theoretical tool for analysis of the polaron properties. I show that lattice dimensionality and…
We investigate the application of the Sturmian basis set in relativistic atomic structure calculations. We propose a simple implementation of this approach and demonstrate its ability to provide various quantities for hydrogen-like ions,…
The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation…
Binary mixtures of lamellar colloids represented by hard platelets are studied within a generalization of the Zwanzig model for rods, whereby the square cuboids can take only three orientations along the $x$, $y$ or $z$ axes. The free…
The observation of the exotic quarkonium state Z_c(3900) by the BESIII and Belle collaborations supports the concept of hadronic molecules. Charmonium states interpreted as such molecules would be bound states of heavy particles with small…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
We study the importance of interband effects on the orbital susceptibility of three bands $\alpha$-${\cal T}_3$ tight-binding models. The particularity of these models is that the coupling between the three energy bands (which is encoded in…
Motivated by the rapidly growing possibilities for experiments with ultracold atoms in optical lattices we investigate the thermodynamic properties of correlated lattice fermions in the presence of an external spin-dependent random…
We present the zero-temperature phase diagram of the one-dimensional t2g-orbital Hubbard model, obtained using the density-matrix renormalization group and Lanczos techniques. Emphasis is given to the case for the electron density n=5…
Electromagnetic dipole polarizabilities are fundamental properties of a hadron that represent its resistance to deformation under external fields. For a charged hadron, the presence of acceleration and Landau levels complicates the…
Lead zirconate titanate (PbZr1-xTixO3, PZT) exhibits excellent piezoelectric properties in the morphotropic phase boundary (MPB) region of its temperature-composition phase diagram. However, the microscopic origin of its high piezoelectric…
The purpose of this paper is to rigorously investigate the orbital magnetism of core electrons in 3-dimensional crystalline ordered solids and in the zero-temperature regime. To achieve that, we consider a non-interacting Fermi gas…
Magnetoelectric properties of a coupled spin-electron model on a doubly decorated square lattice in an external electric field applied along the crystallographic axis [11] are rigorously examined with the help of generalized…
Analytic and numerical results for quasiperiodic tight-binding models are reviewed, with emphasis on two and three-dimensional models which so far are beyond a mathematically rigorous treatment. In particular, we consider energy spectra of…
We study a strongly attractive system of a few spin-1/2 fermions confined in a one-dimensional harmonic trap, interacting via two-body contact potential. Performing exact diagonalization of the Hamiltonian we analyze the ground state and…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…