title: Atomistic simulation of Mn-site substitution in multiferroic h-YMnO3.
abstract: Atomistic simulation has been performed to systematically investigate the Mn-site doping of h-YMnO(3) (hexagonal yttrium manganese oxide). It is found that tetravalent dopants  are the most energetically  favorable for incorporation into a crystal lattice. For divalent dopants, hole compensation is the more likely charge compensation mechanism, whereas for dopants with mixed valence, the divalent state is the energetically preferred form. Structural and local polarization changes caused by Mn-site doping are also investigated. The tilting angle of the MnO(5) trigonal bipyramid is suppressed for all of the dopants investigated, with the reduction dependent on the dopant ion radius, while the influence on buckling is closely related to the valence of the dopants. Our results reveal that both electrostatic and size effects play important roles in the ferroelectric polarization of h-YMnO(3).
authors.affiliation: Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China.
authors.forename: Ning
authors.initials: N
authors.lastname: Jiang
authors.forename: X
authors.initials: X
authors.lastname: Zhang