First principles study of structural, electronic and magnetic interplay inferroelectromagnetic yttrium manganite

We present results of local spin density approximation pseudopotential calc ulations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between ferroelectric and non-ferroelectric perovskite m anganites 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 no n-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 markedl y different splitting in hexagonal perovskites creates an electronic config uration 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. (C) 2001 Elsevier Science B.V. All rights rese rved.