A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes

Kovaleva, Evgenia A.; Kuzubov, Alexander A.; Avramov, Pavel V.; Kholtobina, Anastasia S.; Kuklin, Artem V.; Tomilin, Felix N.; Sorokin, Pavel B. COMPUTATIONAL MATERIALS SCIENCE, 139 125-131; 10.1016/j.commatsci.2017.07.021 NOV 2017

Atomic and electronic structure of LSMO-based composites with carbon nanotubes were studied by means of density functional theory with respect to the termination of LSMO surface. The deformation of the tubes caused by the lattice mismatch with the substrate leads to a major change in their electronic structure. The surface terminated with Mn-O layer provides much stronger interaction with carbon nanotubes than Sr-O terminated one does. The interaction with transition metal atoms is essential for spin polarization of the nanotube while no spin injection was observed for Sr-O-supported tubes.