Prediction of first-order martensitic transitions in strained epitaxial films

• Coherent epitaxial growth allows us to produce strained crystalline films with structures that are unstable in the bulk. Thereby, the overlayer lattice parameters in the interface plane, (a, b), determine the minimum-energy out-of-plane lattice parameter, cmin(a, b). We show by means of density-functional total energy calculations that this dependence can be discontinuous and predict related first-order phase transitions in strained tetragonal films of the elements V, Nb, Ru, La, Os, and Ir. The abrupt change of cmin can be exploited to switch properties specific to the overlayer material. This is demonstrated for the example of the superconducting critical temperature of a vanadium film which we predict to jump by 20% at a discontinuity of cmin.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

structural transitions

crystallography

superconducting films

nanoscale materials

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