Lessons learned from first-principles calculations of transition metal oxides

Vo, Hien; Zhang, Shenli; Wang, Wennie; Galli, Giulia

doi:10.1063/5.0050353

Lessons learned from first-principles calculations of transition metal oxides

Journal Article · Mon May 03 00:00:00 EDT 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0050353· OSTI ID:1781168

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Transition metal oxides (TMOs) are an important class of materials with diverse applications, ranging from memristors to photoelectrochemical cells. First-principles calculations are critical for understanding these complex materials at an atomic level and establishing relationships between atomic and electronic structures, particularly for probing quantities difficult or inaccessible to experiment. Here, we discuss computational strategies used to understand TMOs by focusing on two examples, a photoanode material, BiVO4, and an oxide for low-power electronics, La1−xSrxCoO3. We highlight key aspects required for the modeling of TMOs, namely, the descriptions of how oxygen vacancies, extrinsic doping, the magnetic state, and polaron formation impact their electronic and atomic structures and, consequently, many of the observed properties.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019273

OSTI ID:: 1781168

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 154; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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