Tetragonal states from epitaxial strain on metal films

Details Tetragonal states from epitaxial strain on metal films Tetragonal states from epitaxial strain on metal films

1998-08-27

arxiv.org/abs/cond-mat/9808304v1

Physics

Condensed Matter

Materials Science

6 pages, 4 figures, appeared in Phys. Rev. B 57, 1971 (1998). Other related publications can be found at http://www.rz-berli

Scientific paper

10.1103/PhysRevB.57.1971

The tetragonal states produced by isotropic pseudomorphic epitaxial strain in the (001) plane on a tetragonal phase of a crystal are calculated for V, Ti, Rb, Li, K, Sr from first-principles electronic theory. It is shown that each metal has two tetragonal phases corresponding to minima of the total energy with respect to tetragonal deformations, hence are equilibrium phases, and that the equilibrium phases are separated by a region of inherent instability. The equilibrium phase for any strained tetragonal state can thus be uniquely identified. Lattice constants and relative energies of the two phases and the saddle point between them are tabulated, as well as the tetragonal elastic constants of each phase.

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