Related papers: Relative energetics and structural properties of z…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
A non-linear non-perturbative relativistic atomic theory introduces spin in the dynamics of particle motion. The resulting energy levels of Hydrogen atom are exactly same as the Dirac theory. The theory accounts for the energy due to…
The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
A theoretical model for excitons confined in layered metal halide perovskites is presented. The model accounts for polaronic effects, dielectric and quantum confinement by means of effective mass theory, image charges and Haken potentials.…
We study the effect of rotation on the confining and chiral properties of QCD using the Polyakov-enhanced linear sigma model coupled to quarks. Working in the homogeneous approximation, we obtain the phase diagram at finite temperature,…
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
The Schroedinger equation for the charmonium and bottomonium states at finite temperature is solved by employing an effective temperature dependent potential given by a linear combination of the color singlet free and internal energies…
We study two models of ringlike polyions which are two-dimensional versions of simple models for colloidal particles (model A) and for rodlike segments of DNA (model B), both in solution with counterions. The counterions may condensate on Z…
We report on the results of the calculations of the low energy excitation patterns for three Zirconium isotopes, viz. $^{80}$Zr$_{40}$, $^{96}$Zr$_{56}$ and $^{110}$Zr$_{70}$, reported by other authors to be doubly-magic tetrahedral nuclei…
Very recently the atomic masses of neutron-rich Zr isotopes, from $^{96}$Zr to $^{104}$Zr, have been measured with high precision. Using a schematic Interacting Boson Model (IBM) Hamiltonian, the evolution from spherical to deformed shapes…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
A strongly spin-orbital coupled systems could be in a magnetic ordered phase at zero field. However, a Zeeman field could drive it into different quantum or topological phases. In this work, starting from general symmetry principle, we…
First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…
We have used electron paramagnetic resonance to study the thermal annealing of colour centres induced in cubic yttria-stabilized zirconia by swift electron and heavy ion-irradiations. Single crystals were irradiated with 1 or 2-MeV…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…