@article{2f0faea947604d3d91927f2fa3f62eb7,
title = "Properties of AgBiI4using high through-put DFT and machine learning methods",
abstract = "Silver iodo-bismuthates show promise for optoelectronic and other applications. Within this family of materials, AgBiI4 is a prominent model compound. The complexity of AgBiI4 has prevented a conclusive determination of specific atomic arrangements of metal atoms in the bulk material. Here, we employ high through-put density functional and novel machine learning methods to determine physically relevant unit cell configurations. We also calculate the fundamental properties of the bulk material using newly discovered configurations. Our results for the lattice constant (12.7 {\AA}) and bandgap (1.8 eV) agree with the previous theory and experiment. We report new predictions for the bulk modulus (7.5 GPa) and the temperature-dependent conductivity mass for electrons (m 0 at T = 300 K) and holes (7 m 0 at T = 300 K); these masses will be useful in AgBiI4-based device simulations.",
author = "Barone, {Victor T.} and Tuttle, {Blair R.} and Khare, {Sanjay V.}",
note = "Funding Information: B.R.T. would like to acknowledge support from the National Science Foundation (NSF) under Grant No. DMR-2127473. Computations for this research were performed on the Pennsylvania State University{\textquoteright}s Institute for Computational and Data Sciences{\textquoteright} Roar supercomputer and the Ohio Supercomputer Center{\textquoteright}s Owens supercomputing cluster.36 This material is also based on research sponsored by the Air Force Research Laboratory under Agreement No. FA9453-19-C-1002 and the National Science Foundation Division of Civil, Mechanical, and Manufacturing Innovation under Grant No. 1629239. The U.S. Government is authorized to reproduce and distribute reprints for Governmental purposes not withstanding any copyright notation thereon. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of Air Force Research Laboratory or the U.S. Government. Publisher Copyright: {\textcopyright} 2022 Author(s).",
year = "2022",
month = jun,
day = "28",
doi = "10.1063/5.0088980",
language = "English (US)",
volume = "131",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "24",
}