Dynamic control of octahedral rotation in perovskites by defect engineering

Autor: Jiahui Jia, Xu He, Arsalan Akhtar, Gervasi Herranz, Miguel Pruneda
Přispěvatelé: Ministerio de Ciencia e Innovación (España), Generalitat de Catalunya, European Commission, Ministerio de Economía y Competitividad (España), China Scholarship Council
Rok vydání: 2022
Předmět:
Zdroj: Digital.CSIC. Repositorio Institucional del CSIC
instname
Phys. Rev. B
ISSN: 2018-0969
Popis: Engineering oxygen octahedra rotation patterns in ABO3 perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen sublattice, enabling direct actuation on the rotational degrees of freedom. This approach, which relies on substituting an A site with a smaller ion, paves a way to couple dynamically octahedra rotations to external electric fields. A common antisite defect, AlLa, in rhombohedral LaAlO3 is taken as a prototype to validate the idea, with atomistic density functional theory calculations supported with an effective lattice model to simulate the dynamics of switching of the local rotational degrees of freedom to long distances. Our simulations provide an insight of the main parameters that govern the operation of the proposed mechanism, and allow to define guidelines for screening other systems where this approach could be used for tuning the properties of the host material.
J.J., X.H., A.A., and M.P. acknowledge financial support from Grant No. PGC2018-096955-B-C43, funded by MCIN/AEI/10.13039/501100011033 and by ERDF, A way of making Europe, and Generalitat de Catalunya (Grant No. 2017SGR1506). We also acknowledge the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143), and INTERSECT (H2020-NMBP-TO-IND Project GA No. 814487). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV- 2017-0706) and the CERCA Program of Generalitat de Catalunya. J.J. and G.H. acknowledge the financial support from PID2020-118479RB-I00 and Severo Ochoa FUNFUTURE (CEX2019-000917-S) projects of the Spanish Ministry of Science and Innovation (Grant No. MCIN/AEI/10.13039/501100011033). X.H. acknowledges financial support from F.R.S.-FNRS through the PDR Grants PROMOSPAN (Grant No. T.0107.20). J.J. acknowledges financial support from China Scholarship Council (CSC) with Grant No. 201904910557.
Databáze: OpenAIRE
Externí odkaz: