AURIVILLIUS COMPOUND Bi4Mn3O12 FROM FIRST-PRINCIPLES

S. TINTE; M. G. STACHIOTTI

Bordeaux

Congreso; 12th EUROPEAN MEETING ON FERROELECTRICITY 2011; 2011

Institut de Chimie de la Matière Condensée de Bordeaux

Multiferroic materials, exhibiting both ferroelectricity and magnetic order in the same phase, are of particular interest for their potential technological applications. One of the current trends in the searching of new multiferroic compounds is to start from a ferroelectric host and incorporate magnetically active species checking whether it is (anti)ferromagnetic and insulating. Here Aurivillius layered perovskites are chosen because most of them are ferroelectrics. Described by the formula [Bi 2O2][A_n-1 B_n O_3n+1], they are formed by stacking Bi2O2 slabs with n perovkitelike blocks. Bi4Ti3O12 (BIT) is a ferroelectric prototype, with bismuth also occupying the perovskite A sites. In this work, using first-principles calculations we investigate the hypothetical three-layer Aurivillius compound Bi4Mn3O12 (BIM) which results of substituting the three B-site Ti 4+ cations in the BIT lattice by Mn4+ cations (see Fig. 1). Specifically we study the structural and electronic properties, and magnetic order of BIM at the high?symmetry tetragonal structure I4/mmm as this is the BIT high-temperature phase.