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Group Theory Analysis to Study Phase Transitions of Quasi-2D Sr$_{3}$Hf$_{2}$O$_{7}$ / Lora da Silva, Estelina (Porto U.) ; Gerami, Adeleh Mokhles (IPM, Tehran ; CERN) ; Neenu Lekshmi, P (Porto U.) ; Marcondes, Michel L (Sao Paulo U.) ; Assali, Lucy V C (Sao Paulo U.) ; Petrilli, Helena M (Sao Paulo U.) ; Correia, Joao Guilherme (CERN ; Lisbon U.) ; Lopes, Armandina M L (Porto U.) ; Araújo, João P (Porto U.)
We present an $ab-initio$ study performed in the framework of density functional theory, group-subgroup symmetry analysis and lattice dynamics, to probe the octahedral distortions, which occur during the structural phase transitions of the quasi-2D layered perovskite Sr$_{3}$Hf$_{2}$O$_{7}$ compound. Such a system is characterized by a high-temperature I4/mmm centrosymmetric structure and a ground-state Cmc21 ferroelectric phase. [...]
2021 - 16 p. - Published in : Nanomaterials 11 (2021) 897 Fulltext: PDF;

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