Related papers: Effective Medium Tight-Binding Theory
General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The thermodynamic and kinetic anomalies of supercooled liquids are analyzed from the perspective of energy landscapes. A mean field model, a generalized random energy model of liquids is developed, which exhibits a dynamical transition of…
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…
Using the dynamical mean-field theory, we calculate the effective electron mass in the Hubbard model on a semi-infinite lattice. At the surface the effective mass is strongly enhanced. Near half-filling this gives rise to a…
Understanding why and how crystalline solids melt remains a central problem in condensed-matter physics. Dislocation loops are fundamental topological excitations that control the thermodynamic stability of crystals, yet their role in…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
The local Casimir energy density and the global Casimir energy for a massless scalar field associated with a $\lambda\delta$-function potential in a 3+1 dimensional circular cylindrical geometry are considered. The global energy is examined…
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our understanding of mechanochemical processes,…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We measure the effective mass in a dilute two-dimensional electron system in (111)-silicon by analyzing temperature dependence of the Shubnikov-de Haas oscillations in the low-temperature limit. A strong enhancement of the effective mass…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
The transport coefficients of disordered media are analyzed using direct numerical simulation and effective medium theory. The results indicate a range of materials parameters for which disorder leads to an enhanced power factor. This…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
We calculated the total energy of a semiconductor quantum dot which is defined by the trench gate method. In our calculation we used a recently developed energy functional called ``orbital-free energy functional". We compared the total…
The use of scattering length of particle-target interaction due to real- valued potential to study the bound states of the particle-target system is well known in nuclear and atomic physics. In view of the current interest in using…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…