Atomistic simulation of Mn-site substitution in multiferroic h-YMnO3.
作者： Ning Jiang , X Zhang
DOI: 10.1088/0953-8984/24/23/235402
关键词: Dopant 、 Materials science 、 Ferroelectricity 、 Valence (chemistry) 、 Yttrium 、 Inorganic chemistry 、 Divalent 、 Ionic radius 、 Doping 、 Chemical physics 、 Crystal structure
摘要: Atomistic simulation has been performed to systematically investigate the Mn-site doping of h-YMnO3 (hexagonal yttrium manganese oxide). It is found that tetravalent dopants are most energetically favorable for incorporation into a crystal lattice. For divalent dopants, hole compensation more likely charge mechanism, whereas with mixed valence, state preferred form. Structural and local polarization changes caused by also investigated. The tilting angle MnO5 trigonal bipyramid suppressed all investigated, reduction dependent on dopant ion radius, while influence buckling closely related valence dopants. Our results reveal both electrostatic size effects play important roles in ferroelectric h-YMnO3.
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