Analysis of soft optical modes in hexagonal BaTiO3: transference of perovskite local distortions
Jorge Iniguez, Alberto Garcia, J. M. Perez-Mato
Abstract
We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be represented as suitable combinations of basic local polar distortions associated with the instability of the cubic perovskite phase. The hexagonal structure provides a testing ground for the analysis of the influence of the stacking of TiO6 octahedra: the occurrence of relatively high-energy chains of dipoles highlights the importance of local effects related to the coherent hybridization enhancement between Ti and O ions. Our results provide simple heuristic rules that could be useful for the analysis of related compounds.
Create a lesson
Related papers
Necessary conditions for benchmarking next-generation AI in materials discovery
Daniel E Widdowson, Tatiana V Kurlina, Olga D Anosova et al.
Doubly Metastable Synthesis for Accelerated Quantum Materials Discovery
Kyuho Lee, Berit H. Goodge, Soonhyun Kwon et al.
Phononic Frequency Combs in Twisted Bilayer Transition Metal Dichalcogenide Heterostructures from First Principles
Naman Arora, Adarsh Ganesan
Improved screening of doped ZrO2 catalysts for CO2 hydrogenation from graph-based machine learning
Karsten Walz Jensen, Mie Andersen, Raffaele Cheula
Dislocation mediated twin boundary faceting in β-Sn
John Israel, Ian Chesser, Khanh Dang et al.
Ferroelectric Domain-Wall Motion, Stability, and Frequency Responses under Different Screening-Charge Conservation Laws
Sergei V. Kalinin