ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors

Abstract

Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect in semiconductors. These workflows handle the vast number of defects by automating the processes to relax the unit cell of the host material, construct supercells, create point defect clusters, and execute calculations in both the electronic ground and excited states. The main outputs are the magneto-optical properties which include zero-phonon lines, zero-field splitting, and hyperfine coupling parameters. In addition, the formation energies are calculated. We demonstrate the capability of ADAQ by performing a complete characterization of the silicon vacancy in silicon carbide in the polytype 4H (4H-SiC).

arXiv commentPublished version

References in corpus (19)

• Nanometer scale quantum thermometry in a living cell
• A beginner's guide to the modern theory of polarization
• Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
• Room Temperature Initialisation and Readout of Intrinsic Spin Defects in a Van der Waals Crystal
• The electronic structure of the silicon vacancy color center in diamond
• Dynamic polarization of single nuclear spins by optical pumping of NV color centers in diamond at room temperature
• Analysis of Granular Flow in a Pebble-Bed Nuclear Reactor
• First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centre
• Theory of Spin-Conserving Excitation of the $N-V^{-}$ Center in Diamond
• Electrically and mechanically tunable electron spins in silicon carbide color centers
• A Computational Framework for Automation of Point Defect Calculations
• PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
• Quantum properties of dichroic silicon vacancies in silicon carbide
• Optical thermometry based on level anticrossing in silicon carbide
• Identification of Si-vacancy related room temperature qubits in 4H silicon carbide
• First principles predictions of magneto-optical data for semiconductor defects: the case of divacancy defects in 4H-SiC
• Spectrally stable defect qubits with no inversion symmetry for robust spin-to-photon interface
• Localization of electronic states in III-V semiconductor alloys: a comparative study
• Theoretical polarization of zero phonon lines in point defects

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• Na in Diamond: High Spin Defects Revealed by the ADAQ High-Throughput Computational Database
• Methods to Accelerate High-Throughput Screening of Atomic Qubit Candidates in van der Waals Materials
• Efficient Structure-Informed Featurization and Property Prediction of Ordered, Dilute, and Random Atomic Structures
• First-principles computational methods for quantum defects in two-dimensional materials: A perspective
• NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data