Ab initio study of the elastic properties of single and polycrystal TiO(2), ZrO(2) and HfO(2) in the cotunnite structure.

@article{Caravaca2009AbIS,
title={Ab initio study of the elastic properties of single and polycrystal TiO(2), ZrO(2) and HfO(2) in the cotunnite structure.},
author={M A Caravaca and Jeff Mino and Victor J. Perez and R. A. Casali and Cesar Augusto Ponce},
journal={Journal of physics. Condensed matter : an Institute of Physics journal},
year={2009},
volume={21 1},
pages={015501}
}

In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C(ij) are determined. Derived elastic constants… CONTINUE READING

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