Prediction of first-order martensitic transitions in strained epitaxial films
2015 (English)In: New Journal of Physics, ISSN 1367-2630, Vol. 17, 023005Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2015. Vol. 17, 023005
structural transitions, crystallography, superconducting films, nanoscale materials
IdentifiersURN: urn:nbn:se:kth:diva-166354DOI: 10.1088/1367-2630/17/2/023005ISI: 000352864600005ScopusID: 2-s2.0-84924308275OAI: oai:DiVA.org:kth-166354DiVA: diva2:811144
QC 201505112015-05-112015-05-072015-05-11Bibliographically approved