First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4 |
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| Affiliation: | 1. Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi''an, Shaanxi 710072, PR China;2. Institute of High Performance Computing, 1 Fusionopolis Way, Singapore 138632, Singapore;3. Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA;4. Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia;5. School of Materials Science and Engineering, Northwestern Polytechnical University, Xi''an, Shaanxi 710072, PR China |
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| Abstract: | ![]()
First-principles calculations have been conducted to study the structural, dielectric, and vibrational properties of ferroelectric and paraelectric BaAl2O4. High-frequency and static dielectric constants, and phonon frequencies at the Brillouin zone center are reported. Both BaAl2O4 polymorphs are promising infrared-transparent materials due to their low electronic dielectric constants. The ferroelectric and paraelectric BaAl2O4 have much smaller permittivity compared to the classical ferroelectric materials. From an atomic nanostructure standpoint, the abnormally low permittivity of BaAl2O4 polymorphs is mainly related to low coordination numbers of Ba (9) and Al (4). |
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| Keywords: | First-principles Dielectric properties Transparent materials |
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