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See detailFirst-principles and experimental studies of hexagonal YMnO3 single crystals and epitaxial films
Prikockyte, Alina ULg

Doctoral thesis (2012)

Multiferroic materials have attracted much interest during the recent years. Our study is devoted to a prototypic system: yttrium manganite. In particular, we focus on the ferroelectric properties in bulk ... [more ▼]

Multiferroic materials have attracted much interest during the recent years. Our study is devoted to a prototypic system: yttrium manganite. In particular, we focus on the ferroelectric properties in bulk and in thin film forms. Yttrium manganite belongs to the class of ABO3 compounds. Most theoretical studies of ferroelectricity to date were concentrated on cubic perovskite ABO3. Yttrium manganite is hexagonal and is an improper ferroelectric. We were interested to study theoretically and experimentally how these two features behave in thin film form. Our study is organized as follows. [less ▲]

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See detailFirst-principles calculations of the structural and dynamical properties of ferroelectric YMnO3
Prikockyte, Alina ULg; Bilc, Daniel ULg; Hermet, Patrick ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84

We report the structural and dynamical properties of the ground state ferroelectricP63cm structure of hexagonal YMnO3. The lattice parameters, atomic positions, local magnetic moment of Mn atoms, band gap ... [more ▼]

We report the structural and dynamical properties of the ground state ferroelectricP63cm structure of hexagonal YMnO3. The lattice parameters, atomic positions, local magnetic moment of Mn atoms, band gap, and -point phonons are calculated within the local spin-density approximation plus Hubbard U term and the B1-WC hybrid functional. Our results are discussed in comparison to theoretical and experimental values available in the literature. Based on our first-principles calculations, we propose a reassignment of certain modes. We also discuss the relation between the phonon modes of the ferroelectric P63cm phase and those of the paraelectric P63/mmc phase that condense at the phase transition. [less ▲]

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