@article{f2750d868c7840a19209624aa7d5d275,
title = "Tunable band structures in digital oxides with layered crystal habits",
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. ",
author = "Yongjin Shin and Rondinelli, {James M.}",
note = "Funding Information: Y.S. and J.M.R. acknowledge support from an Alfred P. Sloan Foundation fellowship (Grant No. FG-2016-6469) and the National Science Foundation (Grant No. DMR-1729303), respectively. The authors thank P. V. Balachandran for useful discussions. Calculations were performed using the QUEST HPC Facility at Northwestern, the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation under Grant No. ACI-1548562, and the Center for Nanoscale Materials (Carbon) Cluster, an Office of Science user facility supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Funding Information: Y.S. and J.M.R. acknowledge support from an Alfred P. Sloan Foundation fellowship (Grant No. FG-2016-6469) and the National Science Foundation (Grant No. DMR-1729303), respectively. The authors thank P. V. Balachandran for useful discussions. Calculations were performed using the QUEST HPC Facility at Northwestern, the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation under Grant No. ACI- 1548562, and the Center for Nanoscale Materials (Carbon) Cluster, an Office of Science user facility supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Publisher Copyright: {\textcopyright} 2017 American Physical Society.",
year = "2017",
doi = "10.1103/PhysRevB.96.195108",
language = "English (US)",
volume = "96",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Institute of Physics",
number = "19",
}