Revisiting eigen displacements of tetragonal BaTiO3: Combined first principle and experimental investigation

BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional characterization of the polar phonon modes is ambiguous and often misinter...

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Veröffentlicht in:	Physica. B, Condensed matter Condensed matter, 2022-01, Vol.624, p.413381, Article 413381
Hauptverfasser:	Dwij, Vivek, De, Binoy Krishna, Sharma, Gaurav, Shukla, D.K., Gupta, M.K., Mittal, R., Sathe, Vasant
Format:	Artikel
Sprache:	eng
Schlagworte:	Barium titanates BaTiO3 Density functional theory Diffraction Ferroelectric materials Ferroelectricity Ferroelectrics First principles Lattice theory Lattice vibration Mathematical analysis Phonons Raman spectroscopy Vibration
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