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Magnetic ordering and structural stability of La 2/3 Sr 1/3 MnO 3 /SrTiO 3 (001) interfaces: A density‐functional theory study
Author(s) -
Chen Li Yong,
Le Chen Chang,
Jin Ke Xin,
Wang Su Fang,
Du Xiu Juan
Publication year - 2013
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201248239
Subject(s) - antiferromagnetism , ferromagnetism , materials science , condensed matter physics , stacking , phase diagram , density functional theory , phase (matter) , spins , magnetism , spin (aerodynamics) , nuclear magnetic resonance , chemistry , computational chemistry , physics , thermodynamics , organic chemistry
The magnetic ordering and relative structural stability (phase diagram) of La 2/3 Sr 1/3 MnO 3 /SrTiO 3 (LSMO/STO) (001) interfaces are considered by performing generalized gradient approximation plus on‐site Coulomb correction calculations. A potential antiferromagnetic alignment between the interface layer and bulk is conjectured for the b‐type LSMO/STO (001) interface where the atomic‐layer stacking near interface is $\cdots $ LaOMnO 2 LaOMnO 2 SrOMnO 2 SrOTiO 2 $\cdots $ (SrO termination). This is in qualitative agreement with the fact that suppression of ferromagnetism at the SrO‐terminated (001) interface is found at some experiments. The small magnetic exchange energies, for the SrO‐terminated LSMO/STO (001) interfaces, suggest that Mn spins at the interface are likely to reverse as the temperature changes. Hence, possible magnetic reconstructions will be expected to occur at the SrO‐terminated (001) interfaces when temperature increases. Under thermodynamic equilibrium, the calculated phase diagrams show that, with the exception of the c‐type (001) interface where the atomic‐layer stacking near interface is $\cdots $ La 2/3 Sr 1/3 OMnO 2 SrOTiO 2 $\cdots $ (SrO termination), all other considered LSMO/STO (001) interfaces may be stabilized in the proper conditions. The spin‐resolved density of states shows that high spin‐transport behaviors could be achieved at the ferromagnetic TiO 2 ‐terminated (001) interfaces. The results of the calculations can compare favorably with the experimental results for the LSMO/STO (001) junctions.