Electronic structure of LaCrO3, LaMnO3 and LaFeO3 from ab initio spin-polarized calculations

Mahadevan, Priya ; Shanthi, N. ; Sarma, D. D. (1997) Electronic structure of LaCrO3, LaMnO3 and LaFeO3 from ab initio spin-polarized calculations Journal of Physics: Condensed Matter, 9 (15). pp. 3129-3138. ISSN 0953-8984

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Official URL: http://iopscience.iop.org/0953-8984/9/15/006

Related URL: http://dx.doi.org/10.1088/0953-8984/9/15/006

Abstract

The electronic structures of the LaMO3 series are discussed on the basis of ab initio band-structure calculations within the local spin-density approximation, which correctly predicts the insulating and magnetic structures in each case. The band dispersions obtained along various symmetry directions were mapped onto those calculated with a nearest-neighbour tight-binding model within a least-squared-error procedure, providing estimates for the various hopping strengths as well as the intra-atomic exchange strength in each case.

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