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First Principles Study of Structural, Electronic and Magnetic Interplay in Ferroelectromagnetic Yttrium Manganite

Alessio Filippetti·Nicola A. Hill
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Abstract

We present results of local spin density approximation pseudopotential calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between ferroelectric and non-ferroelectric perovskite manganites is determined by comparing the calculated properties of yttrium manganite in its ferroelectric hexagonal and non-ferroelectric orthorhombic phases. In addition, orthorhombic YMnO3 is compared with the prototypical non-ferroelectric manganite, lanthanum manganite. We show that, while the octahedral crystal field splitting of the cubic perovskite structure causes a centro-symmetric Jahn-Teller distortion around the Mn3+ ion, the markedly different splitting in hexagonal perovskites creates an electronic configuration consistent with ferroelectric distortion. We explain the nature of the distortion, and show that a local magnetic moment on the Mn3+ ion is a requirement for it to occur.

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Alessio Filippetti, Nicola A. Hill. 2001-12-03. First Principles Study of Structural, Electronic and Magnetic Interplay in Ferroelectromagnetic Yttrium Manganite. https://doi.org/10.1016/s0304-8853(01)00445-0

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