A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes
URI (for links/citations):http://www.sciencedirect.com/science/article/pii/S0927025617303828
Kovaleva, E. A.
Kuzubov, A. A.
Avramov, P. V.
Kholtobina, A. S.
Kuklin, A. V.
Tomilin, F. N.
Sorokin, P. B.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Name:Computational Materials Science
Journal Quartile in Scopus:Q1
Journal Quartile in Web of Science:Q2
Bibliographic Citation:Kovaleva, E. A. A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes [Текст] / E. A. Kovaleva, A. A. Kuzubov, P. V. Avramov, A. S. Kholtobina, A. V. Kuklin, F. N. Tomilin, P. B. Sorokin // Computational Materials Science. — 2017. — Т. 139. — С. 125-131
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.