Wiley, Angewandte Chemie, 40(126), p. 10950-10954, 2014
Wiley, Angewandte Chemie International Edition, 40(53), p. 10774-10778
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Above-room-temperature polar magnets are of interest due to their practical applications in spintronics. Here we present a strategy to design high-temperature polar magnetic oxides in the corundum-derived A2 BB'O6 family, exemplified by the non-centrosymmetric (R3) Ni3 TeO6 -type Mn(2+) 2 Fe(3+) Mo(5+) O6 , which shows strong ferrimagnetic ordering with TC =337 K and demonstrates structural polarization without any ions with (n-1)d(10) ns(0) , d(0) , or stereoactive lone-pair electrons. Density functional theory calculations confirm the experimental results and suggest that the energy of the magnetically ordered structure, based on the Ni3 TeO6 prototype, is significantly lower than that of any related structure, and accounts for the spontaneous polarization (68 μC cm(-2) ) and non-centrosymmetry confirmed directly by second harmonic generation. These results motivate new directions in the search for practical magnetoelectric/multiferroic materials.