Physical properties of half-metallic AMnO3 (A = Mg, Ca) oxides via ab initio calculations

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In this paper, the physical properties of AMnO3(A = Mg, Ca) have been explored by means of density functional theory based computational approaches. The calculations for structural, electronic, magnetic and thermoelectric properties have been performed by adopting the full-potential linearized-augmented-plus-local-orbital (FP-LAPW+lo) method employed in WIEN2k code, whereas the thermoelectric properties have been determined by applying Boltzmann transport theory in BoltzTraP code. The half-metallic ferromagnetism has been enquired by the analysis of spin polarized band structures and density of states. The nature and origin of ferromagnetism has been illustrated in terms of crystal field energies, exchange energies and concerned exchange constants. Additionally, the diminution of magnetic moment from Mn sites and occurrence of small magnetic moments on Mg/Ca and oxygen and interstitials sites yields to negative values of indirect exchange energy Δx(pd) and strong hybridization. Lastly, the thermoelectric behavior of AMnO3 has been elucidated by the explanation of electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and thermal efficiency. The assessment of magnetic and thermoelectric properties of AMnO3 suggests that these compounds are greatly appropriate for spintronic and thermoelectric applications.