Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study
| Autor: | A.M.L. Lopes, J. P. Araújo, Samuel S. M. Santos, Pedro Rocha-Rodrigues, Lucy V. C. Assali, J. G. Correia, Helena M. Petrilli, G.N.P. Oliveira, I. P. Miranda |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Ab initio 02 engineering and technology Electronic structure Atmospheric temperature range 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Ferroelectricity Atomic units Symmetry (physics) Phase (matter) 0103 physical sciences 010306 general physics 0210 nano-technology Electric field gradient |
| Zdroj: | Physical Review B. 101 |
| ISSN: | 2469-9969 2469-9950 |
| Popis: | The structural phase transition path from the low-temperature polar structure up to the highest symmetric phase in the hybrid improper ferroelectric ${\mathrm{Ca}}_{3}{\mathrm{Mn}}_{2}{\mathrm{O}}_{7}$ 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 $\mathrm{Ca}$ site within the 10--1200 K temperature range. The results show that polar-phase clusters persist at temperatures as high as 500 K. In addition, evidence is given for a structural phase transition occurring above 1150 K. The high-temperature symmetry is here confirmed to be $I4/mmm$. |
| Databáze: | OpenAIRE |
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