Sarma, DD and Shanthi, N and Barman, SR and Hamada, N and Sawada, H and Terakura, K (1995) Band Theory for Ground-State Properties and Excitation Spectra of Perovskite $LaMO_3$ ( M = Mn, Fe, Co, Ni). In: Physical Review Letters, 75 (6). pp. 1126-1129.
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It is shown that the local spin-density approximation describes well electronic structures of perovskite $LaMO_3$ (M = Mn, Fe, Co, Ni) for the ground-state and single-electron excited-state properties. Inclusion of details of crystal structures distorted from the cubic structure is crucial to reproduce different magnetic structures and insulating states. Calculated x-ray photoemission spectra are in very good agreement with experimental ones, and its angular momentum characters are in conformity with ultraviolet photoemission spectra.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to American Physical Society.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||27 Jun 2008|
|Last Modified:||19 Sep 2010 04:46|
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