Electronic and crystal structure of fully strained LaNiO₃ films

First-principles band structure calculations have been used to investigate epitaxially strained LaNiO₃ films. Experimentally, tensile biaxial strain has been realized in pseudomorphic LaNiO₃ films grown on SrTiO₃ (001) substrates using ozone-assisted molecular beam epitaxy. Measured and calculated out-of-plane lattice parameters are in excellent agreement. This demonstrates the viability of the computational method as well as the high quality of the films.