Magnetic properties of strained La2/3Sr1/3MnO3perovskites from first principles

D Böttcher, J Henk
2013 Journal of Physics: Condensed Matter  
The critical temperature T C of ferromagnetic La x Sr 1−x MnO 3 (LSMO) can be controlled by distorting the crystal structure, as was reported by Thiele et al (2007 Phys. Rev. B 75 054408). To confirm these findings theoretically, we investigate the electronic as well as the magnetic ground state properties of La 2/3 Sr 1/3 MnO 3 as a function of tetragonal lattice distortions, using a multiple-scattering Green function method. Within this approach, we calculate exchange coupling constants as
more » ... ing constants as well as the phase transition temperature from first principles. Comparing our findings with those for La 2/3 Sr 1/3 CoO 3 (LSCO), we find that the decrease of T C is much stronger in LSMO than in LSCO. Our findings can be explained by the electronic structures and are also in accordance with the experiment. The computed decrease of T C with distortion is smaller than observed experimentally, a result that corroborates the importance of phonon contributions.
doi:10.1088/0953-8984/25/13/136005 pmid:23470798 fatcat:eesyk44k7rhajip47owgmtnwvi