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First-principles calculations have been carried out to study the structural, electric, and magnetic properties of Ni 3 TeO 6 -type A 2 FeMoO 6  compounds (A = Sc, Lu). Their electric and magnetic properties behave like room-temperature ferrielectric and ferrimagnetic insulators where polarization comes from the un-cancelled antiparallel dipoles of (A(1), Fe 3+ ) and (A(2), Mo 3+ ) ion groups, and magnetization from un-cancelled antiparallel moments of Fe 3+and Mo 3+ions. The net polarization increases with A’s ionic radius and is 7.1 and 8.7  μ Ccm −2  for Sc 2 FeMoO 6  and Lu 2 FeMoO 6 , respectively. The net magnetic moment is 2  μ    B    per formula unit. The magnetic transition temperature is estimated well above room-temperature due to the strong antiferromagnetic superexchange coupling among Fe 3+  and Mo 3+  spins. The estimated paraelectric to ferrielectric transition temperature is also well above room-temperature. Moreover, strong magnetoelectric coupling is also anticipated because the magnetic ions are involved both in polarization and magnetization. The fully relaxed Ni 3 TeO 6 -type A 2 FeMoO 6  structures are free from soft-phonon modes and correspond to stable structures. As a result, Ni 3 TeO 6 -type A 2 FeMoO 6  compounds are possible candidates for room-temperature multiferroics with large magnetization and polarization.

Comparative studies on the room-temperature ferrielectric and ferrimagnetic Ni3TeO6-type A2FeMoO6 compounds (A = Sc, Lu)