Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction

Edoardo Fertitta*, Sujit Das, Debalina Banerjee, Farbod Ebrahimi, Clément Barraud, Kai Du, He Tian, Chris J. Pickard, Cedric Weber, Ramamoorthy Ramesh, Peter Littlewood, David Dubbink

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Double perovskite oxides, with generalized formula A2BBO6, attract wide interest due to their multiferroic and charge transfer properties. They offer a wide range of potential applications such as spintronics and electrically tunable devices. However, great practical limitations are encountered, since a spontaneous order of the B-site cations is notoriously hard to achieve. In this joint experimental-theoretical work, we focused on the characterization of double perovskites La2TiFeO6 and La2VCuO6 films grown by pulsed laser deposition and interpretation of the observed B-site disorder and partial charge transfer between the B-site ions. A random structure sampling method was used to show that several phases compete due to their corresponding configurational entropy. In order to capture a representative picture of the most relevant competing microstates in realistic experimental conditions, this search included the potential formation of non-stoichiometric phases as well, which could also be directly related to the observed partial charge transfer. We optimized the information encapsulated in the potential energy landscape, captured via structure sampling, by evaluating both enthalpic and entropic terms. These terms were employed as a metric for the competition of different phases. This approach, applied herein specifically to La2TiFeO6, highlights the presence of highly entropic phases above the ground state which can explain the disorder observed frequently in the broader class of double perovskite oxides.

Original languageEnglish
Article number92
Journalnpj Computational Materials
Issue number1
Publication statusPublished - 15 Jun 2021


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