0000000000535247
AUTHOR
C. R. A. Catlow
Theoretical study of the stabilization of cubic-phaseZrO2by impurities
We have performed a thermodynamical analysis of the phase diagrams for ${\mathrm{ZrO}}_{2}$-CaO and ${\mathrm{ZrO}}_{2}$-MgO solid solutions which has demonstrated that differential heats of mixing are important parameters determining the stabilization of the cubic phase of ${\mathrm{ZrO}}_{2}$ by impurities. It is shown that the differential heats of mixing in the cubic phase of these systems should be lower than in the tetragonal phase. To understand this effect we have studied the electronic and geometrical structures of the pure and doped ${\mathrm{ZrO}}_{2}$ crystals. Three computational techniques were employed: the ab initio Hartree-Fock pseudopotential method is used to study the at…
Semi-empirical supercell calculations for free- and bound-hole polarons in crystal
Two different parametrizations of the semi-empirical method of the intermediate neglect of the differential overlap (INDO) are applied to the calculations of the small-radius hole polarons in the corundum crystal. The 80-atom supercell has been used for the study of the atomic and electronic structure of a free small-radius hole polaron (the self-trapped hole, STH) and a hole polaron bound by a Mg impurity (the so-called centre), respectively. Both parametrizations indicate that the two-site (quasi-molecular) configurations of both kinds of polaron have the lowest energy (which does not exclude the existence of one-site polarons also characterized by considerable relaxation energies). For c…