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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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