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

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

2000-02-13

arxiv.org/abs/cond-mat/0002185v1

Physics

Condensed Matter

Materials Science

to be published in Physical Review B (1 march 2000)

Scientific paper

10.1103/PhysRevB.61.6617

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.

Affiliated with

Also associated with

No associations

Rating

Relative energetics and structural properties of zirconia using a self-consistent tight-binding model does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Relative energetics and structural properties of zirconia using a self-consistent tight-binding model, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Relative energetics and structural properties of zirconia using a self-consistent tight-binding model will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-258952