Lattice Dynamics and Structural Phase Transitions in Eu
| Autor: | Jan, Łażewski, Małgorzata, Sternik, Paweł T, Jochym, Jochen, Kalt, Svetoslav, Stankov, Aleksandr I, Chumakov, Jorg, Göttlicher, Rudolf, Rüffer, Tilo, Baumbach, Przemysław, Piekarz |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Inorganic Chemistry |
| ISSN: | 1520-510X |
| Popis: | Using the density functional theory, we study the structural and lattice dynamical properties of europium sesquioxide (Eu2O3) in the cubic, trigonal, and monoclinic phases. The obtained lattice parameters and energies of the Raman modes show a good agreement with the available experimental data. The Eu-partial phonon density of states calculated for the cubic structure is compared with the nuclear inelastic scattering data obtained from a 20 nm thick Eu2O3 film deposited on a YSZ substrate. A small shift of the experimental spectrum to higher energies results from a compressive strain induced by the substrate. On the basis of lattice and phonon properties, we analyze the mechanisms of structural transitions between different phases of Eu2O3. The phase transitions of rare-earth sesquioxide Eu2O3 are very complicated. Analyzing dynamical properties of this compound for experimentally observed C-, A-, and B-type phases and extracting key symmetry elements common for these phases, we describe transition mechanisms and their sequence. Our DFT first-principles predictions are supported by the nuclear inelastic scattering measurements. |
| Databáze: | OpenAIRE |
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