Tunable band structures in digital oxides with layered crystal habits

Yongjin Shin, James M. Rondinelli

Research output: Contribution to journalArticlepeer-review

Abstract

We use density functional calculations to show that heterovalent cation-order sequences enable control over band-gap variations up to several eV and band-gap closure in the bulk band insulator LaSrAlO 4 . The band-gap control originates from the internal electric fields induced by the digital chemical order, which induces picoscale band bending; the electric-field magnitude is mainly governed by the inequivalent charged monoxide layers afforded by the layered crystal habit. Charge transfer and ionic relaxations across these layers play secondary roles. This understanding is used to construct and validate a descriptor that captures the layer-charge variation and to predict changes in the electronic gap in layered oxides exhibiting antisite defects and in other chemistries.

Original languageEnglish (US)
Article number195108
JournalPhysical Review B
Volume96
Issue number19
DOIs
StatePublished - 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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