title: Structural distortions, orbital ordering and physical properties of double perovskite R2CoMnO6calculated by first-principles.
abstract: The structural distortions, orbital ordering, magnetic and electronic properties of double perovskite R2CoMnO6(R  =  rare-earth element) have been systematically calculated by first-principles. Structural distortions, including Co-O and Mn-O bond length splitting, the antiferroelectric motions of R ions, the tilting of octahedral (the resulted Co-O-Mn bond angle) are obviously affected by the rare-earth ions' radius. The bond length splitting behavior of Co-O and Mn-O are rather different because of the Jahn-Teller active ion Co2+and the Jahn-Teller nonactive ion Mn4+. Taking Gd2CoMnO6as an example, the t2gorbitals of Co ions are predicted to be orbital ordered. That is, the spin down channel of dxzorbital for one Co ion and dyzorbital for another Co ion are basically vacant. Finally, the physical properties, including the magnetic Curie temperature and electronic band gap of R2CoMnO6are almost linear dependent on the average value of cos2θ (θ is the Co-O-Mn exchange-angle).
authors.affiliation: Laboratory of Dielectric Materials, School of Materials Science and Engineering, Zhejiang University, 38 Zheda Road, Hangzhou 310027, People's Republic of China.
authors.forename: Hai Yang
authors.initials: HY
authors.lastname: Zhou
authors.forename: Xiang Ming
authors.initials: XM
authors.lastname: Chen