Predicting the onset of metal-insulator transitions in transition metal oxides-A first step in designing neuromorphic devices.

Zhang, Shenli; Vo, Hien; Galli, Giulia

doi:10.1021/acs.chemmater.1c00061

Predicting the onset of metal-insulator transitions in transition metal oxides-A first step in designing neuromorphic devices.

Journal Article · Tue May 11 00:00:00 EDT 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c00061· OSTI ID:1868970

Zhang, Shenli; Vo, Hien; Galli, Giulia

Several transition metal oxides, including La1-xSrxCoO3, are promising materials to realize resistive switching devices for neuromorphic applications, as they can undergo a metal-to-insulator transition (MIT) upon small perturbations to their electronic structure. Here, we focus on the MIT induced by varying the oxygen vacancy concentration, and we propose a model to predict the required electrical bias, based on three fundamental quantities: the vacancy formation energy, the permanent polarization in the material, and its dielectric constant. We obtain these quantities using first-principles electronic structure calculations, and we discuss strategies to minimize the electrical bias which may be adopted experimentally to design and optimize neuromorphic devices.

Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1868970

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 9 Vol. 33; ISSN 0897-4756

Country of Publication:: United States

Language:: English

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