Related papers: Relative energetics and structural properties of z…
The deformation potentials of cubic semiconductors are re-examined from the point of view of the extended-basis $sp^3d^5s^*$ tight-binding model. Previous parametrizations had failed to account properly for trigonal deformations, even…
A polaron is an electron interacting with a polar crystal, which is able to form a bound state by using the distortions of the crystal induced by its own density of charge. In this paper we derive Pekar's famous continuous model for…
We compute exact thermodynamic geometric properties of the non-abelian quarkonium bound states from the consideration of one-loop strong coupling. From the general statistical principle, the intrinsic geometric nature of strongly coupled…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
The magnetic properties of a circular graphene nanoribbon (carbon belt) in a magnetic field parallel to its central axis is studied using a tight-binding model. Orbital magnetic susceptibility is calculated using an analytical expression of…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We consider a set of identical mobile point-like charges (counter-ions) confined to a domain with curved hard walls carrying a uniform fixed surface charge density, the system as a whole being electroneutral. Three domain geometries are…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We investigate spherical macroions in the strong Coulomb coupling regime within the primitive model in salt-free environment. We first show that the ground state of an isolated colloid is naturally overcharged by simple electrostatic…
We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals,…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…