@article{54532c55d7c84b2191873d3750e720bf,
title = "Band energy dependence of defect formation in the topological semimetal Cd3As2",
abstract = "Cadmium arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a three-dimensional (3D) bulk material. In defect-free Cd3As2, the Fermi level EF lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. To computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasiparticle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how control of growth conditions might be utilized to achieve doping-neutral Cd3As2.",
author = "Chase Brooks and {Van Schilfgaarde}, Mark and Dimitar Pashov and Nelson, {Jocienne N.} and Kirstin Alberi and Dessau, {Daniel S.} and Stephan Lany",
note = "Funding Information: This research was performed under the project “Disorder in Topological Semimetals”, funded by the U.S. Department of Energy (DOE), Office of Science (SC), Basic Energy Sciences, Physical Behavior of Materials program. The Alliance for Sustainable Energy, LLC, operates the National Renewable Energy Laboratory (NREL) for the DOE under Contract No. DE-AC36-08GO28308. The research used High-Performance Computing (HPC) resources of the National Energy Research Scientific Computing Center (NERSC), a DOE-SC user facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231. This research also used HPC resources at NREL, sponsored by DOE, Office of Energy Efficiency and Renewable Energy. We further acknowledge PRACE for awarding us access to JUWELS-Booster hosted by GCS@FZJ, Germany. The views expressed in the article do not necessarily represent the views of DOE or the U.S. Government. Publisher Copyright: {\textcopyright} 2023 American Physical Society. ",
year = "2023",
month = jun,
day = "1",
doi = "10.1103/PhysRevB.107.224110",
language = "English",
volume = "107",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "22",
}