title: Magnetic-structure-stabilized polarization in an above-room-temperature ferrimagnet.
abstract: 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 A2BB'O6 family, exemplified by the non-centrosymmetric (R3) Ni3TeO6-type Mn(2+)2Fe(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 Ni3TeO6 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.
authors.affiliation: Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854 (USA).
authors.forename: Man-Rong
authors.initials: MR
authors.lastname: Li
authors.forename: Maria
authors.initials: M
authors.lastname: Retuerto
authors.forename: David
authors.initials: D
authors.lastname: Walker
authors.forename: Tapati
authors.initials: T
authors.lastname: Sarkar
authors.forename: Peter W
authors.initials: PW
authors.lastname: Stephens
authors.forename: Swarnakamal
authors.initials: S
authors.lastname: Mukherjee
authors.forename: Tanusri Saha
authors.initials: TS
authors.lastname: Dasgupta
authors.forename: Jason P
authors.initials: JP
authors.lastname: Hodges
authors.forename: Mark
authors.initials: M
authors.lastname: Croft
authors.forename: Christoph P
authors.initials: CP
authors.lastname: Grams
authors.forename: Joachim
authors.initials: J
authors.lastname: Hemberger
authors.forename: Javier
authors.initials: J
authors.lastname: Sánchez-Benítez
authors.forename: Ashfia
authors.initials: A
authors.lastname: Huq
authors.forename: Felix O
authors.initials: FO
authors.lastname: Saouma
authors.forename: Joon I
authors.initials: JI
authors.lastname: Jang
authors.forename: Martha
authors.initials: M
authors.lastname: Greenblatt
keywords: density functional calculations; ferromagnets; polar magnets; second harmonic generation