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Microscopic insight by nuclear hyperfine methods on ferroic Perovskites / Lopes, A M L ; Schell, J H ; Carbonari, A W ; Amaral, V S ; Araujo, J P ; Lupascu, D C ; Dang, T T ; Yap, I C J ; Burimova, A ; Correia, J G et al.
CERN-INTC-2023-045 ; INTC-CLL-054. - 2023.
Fulltext - Original Document (INTC-P-663)

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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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Ca$_3$Mn$_2$O$_7$ structural path unraveled by atomic-scale properties: A combined experimental and ab initio study / Rocha-Rodrigues, P (Porto U.) ; Santos, S S M (Porto U.) ; Miranda, I P (Sao Paulo U.) ; Oliveira, G N P (Porto U.) ; Correia, J G (Lisbon, IST) ; Assali, L V C (Sao Paulo U.) ; Petrilli, H M (Sao Paulo U.) ; Araújo, J P (Porto U.) ; Lopes, A M L (Porto U.)
The structural phase transition path from the low-temperature polar structure up to the highest symmetric phase in the hybrid improper ferroelectric Ca$_3$Mn$_2$O$_7$ compound is here investigated at atomic scale. Measurements using the perturbed angular correlation local probe technique are combined with ab initio electronic structure calculations to observe the evolution of the electric field gradient parameters at the Ca site within the 10–1200 K temperature range. [...]
2020 - 10 p. - Published in : Phys. Rev. B 101 (2020) 064103 Fulltext from publisher: PDF;

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Ca$_2$MnO$_4$ structural path: Following the negative thermal expansion at the local scale / Rocha-Rodrigues, Pedro (Porto U.) ; Santos, Samuel S M (Porto U.) ; Oliveira, Gonçalo N P (Porto U.) ; Leal, Tiago (Porto U.) ; Miranda, Ivan P (Sao Paulo U.) ; dos Santos, António M (ORNL, Oak Ridge (main)) ; Correia, João G (Lisbon, IST) ; Assali, Lucy V C (Sao Paulo U.) ; Petrilli, Helena M (Sao Paulo U.) ; Araújo, João P (Porto U.) et al.
The oxygen octahedral rotations in Ca$_2$MnO$_4$, the first member of the $\textrm{Ca O ( CaMnO}_3)_n$ Ruddlesden-Popper family, is probed through a set of complementary techniques, including temperature-dependent neutron and x-ray diffraction, combined with local probe studies and ab initio calculations. Here we demonstrate the enhancement of the uniaxial negative thermal expansion coefficient from $-1.26 \pm 0.25$ to $-21 \pm 1.8$ ppm/K at the second order $I4_1/acd$ to $I4/mmm$ structural phase transition, providing direct evidence for the corkscrew atomic mechanism. [...]
2020 - 9 p. - Published in : Phys. Rev. B 102 (2020) 104115

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1	Petrilli, H
1	Petrilli, HM
3	Petrilli, Helena M

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