Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals, This is achieved by mixing the orbitals of different symmetry on a site with coupling coefficients driven by the Coulomb potentials up to octapole level. The additional forces on atoms due to the self-consistency and polarizabilities are exactly obtained by straightforward electrostatics, by analogy with the Hellmann-Feynman theorem as applied in first-principles calculations. The model correctly orders the zero temperature energies of all zirconia polymorphs. The Zr-O matrix elements of the Hamiltonian, which measure covalency, make a greater contribution than the polarizability to the energy differences between phases. Results for elastic constants of the cubic and tetragonal phases and phonon frequencies of the cubic phase are also presented and compared with some experimental data and first-principles calculations. We suggest that the model will be useful for studying finite temperature effects by means of molecular dynamics.

On Osgood theorem in Banach spaces

Let $X$ be a real Banach space, $\omega:[0,+\infty)\to\R$ be an increasing continuous function such that $\omega(0)=0$ and $\omega(t+s)\leq\omega(t)+\omega(s)$ for all $t,s\in[0,+\infty)$. By the Osgood theorem, if $\int_{0}^1\frac{dt}{\omega(t)}=\infty$, then for any $(t_0,x_0)\in R\times X$ and any continuous map $f: R\times X\to X$ and such that $\|f(t,x)-f(t,y)\|\leq\omega(\|x-y\|)$ for all $t\in R$, $x,y\in X$, the Cauchy problem $\dot x(t)=f(t,x(t))$, $(t_0)=x_0$ has a unique solution in a neighborhood of $t_0$ . We prove that if $X$ has a complemented subspace with an unconditional Schauder basis and $\int_{0}^1\frac{dt}{\omega(t)}

Counterexample to Peano's theorem in infinite-dimensional F '-spaces

Let $E$ be a nonnormable Frechet space, and let $E'$ be the space of all continuous linear functionals on $E$ in the strong topology. A continuous mapping $f : E' \to E'$ such that for any $t_0\in R$ and $x_0\in E'$, the Cauchy problem $\dot x= f(x)$, x(t_0) = x_0$ has no solutions is constructed.