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Theoretical Studies of Electronic and Magnetic Properties of Mn‐Site‐Doped Perovskites LaMn 1– x Ni x O 3
Author(s) -
Yang Zhongqin,
Ye Ling,
Xie Xide
Publication year - 2000
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/(sici)1521-3951(200008)220:2<885::aid-pssb885>3.0.co;2-s
Subject(s) - antiferromagnetism , doping , magnetic moment , ferromagnetism , condensed matter physics , perovskite (structure) , ferrimagnetism , electronic structure , materials science , tin , paramagnetism , ground state , chemistry , crystallography , magnetization , physics , magnetic field , atomic physics , metallurgy , quantum mechanics
The electronic and magnetic properties of the Mn‐site‐doped perovskite oxides, LaMn 1– x Ni x O 3 ( x = 0.0, 0.25, 0.5, 0.75, 1.0) are studied theoretically by using the tight‐binding linear‐muffin‐tin orbital (TB‐LMTO) method. Metallic bands have been found for compounds with intermediate doping levels as well as for the two end members LaMnO 3 and LaNiO 3 . Compounds with the doping level 0.25 ≤ x ≤ 0.5 have ferromagnetic ground states; for the 0.75 doped compound, ferrimagnetic phase is obtained, although the ground state of LaMnO 3 and LaNiO 3 is the antiferromagnetic and paramagnetic phase, respectively. There is no distinct charge redistribution found on the Mn and Ni ions in the doped compounds, compared with that in the two end members. The total magnetic moments for the compounds decrease with x increasing from 0.3 to 1.0, which is in good agreement with experimental results. The reasons of the decrease of total moments with x are analyzed in the present work.