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- W2071760024 abstract "The ground-state and excited-state properties of the perovskite LaMnO 3 , the mother material of colossal magnetoresistance manganites, are calculated based on the generalized-gradient-corrected relativistic full-potentialmethod. The electronic structure, magnetism, and energeties of various spin configurations for LaMnO 3 in the ideal cubic perovskite structure and the experimentally observed distorted orthorhombic structure are obtained. The excited-state properties such as the optical, magneto-optical, x-ray photoemission, bremsstrahlung isochromat, and x-ray absorption near-edge structure spectra are calculated and found to be in excellent agreement with available experimental results. Consistent with earlier observations the insulating behavior can be obtained only when we take into account the structural distortions and the correct antiferromagnetic ordering in the calculations. The present results suggest that the correlation effect is not significant in LaMnO 3 and the presence of ferromagnetic coupling within the ab plane as well as the antiferromagnetic coupling perpendicular to this plane can be explained through the itinerant hand picture. Our calculations show that the Mn 3d e g -like electrons are present in the whole valence-band region. We have calculated the hyperfine field parameters for the A-type antiferromagnetic and the ferromagnetic phases of LaMnO 3 and compared the findings with the available experimental results. The role of the orthorhombic distortion on electronic structure, magnetism, and optical anisotropy is analyzed." @default.
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- W2071760024 date "2002-01-01" @default.
- W2071760024 modified "2023-09-27" @default.
- W2071760024 title "Ground-state and excited-state properties of LaMnO3 from full-potential calculations" @default.
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