First-principles band structure calculations have been used to investigate epitaxially strained ${\mathrm{LaNiO}}_3$ films. Experimentally, tensile biaxial strain has been realized in pseudomorphic ${\mathrm{LaNiO}}_3$ films grown on ${\mathrm{SrTiO}}_3$ (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.

• Received 12 February 2003

DOI:https://doi.org/10.1103/PhysRevB.68.113408