Related papers: Relative energetics and structural properties of z…
We present rigorous results for several variants of the Hubbard model in the strong-coupling regime. We establish a mathematically controlled perturbation expansion which shows how previously proposed effective interactions are, in fact,…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
The statistical mechanics of a two dimensional Coulomb gas confined to one dimension is studied, wherein hard core particles move on a ring. Exact self-duality is shown for a version of the sine-Gordon model arising in this context, thereby…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
We develop a simple diagrammatic low-energy boson exchange strong-coupling model for an antiferromagnetically correlated polaronic metal. Important low-temperature features of such a model are (i) a large polaronic mass enhancement $Z$ and…
The Dirac equation offers a precise analytical description of relativistic two-particle bound states, when one of the constituent is very heavy and radiative corrections are neglected. Looking at the high-Z hydrogen-like atom in the…
We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times $6…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We present an ab-initio based kinetic Monte Carlo model for ionic conductivity in single crystal yttria-stabilized zirconia. Ionic interactions are taken into account by combining density functional theory calculations and the cluster…
The Rice-Sneddon model for BaBiO$_3$ is a nice model Hamiltonian for considering the properties of polarons and bipolarons in a three-dimensional oxide crystal. We use exact diagonalization methods on finite samples to study the stability…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
The quadratic Zeeman effect is calculated for the ground $^2P_{1/2}$ state of light boron-like ions in the range of nuclear-charge numbers $Z = 10-24$. The calculations are performed in the Furry picture using three models for the…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…