ADAQ-SYM: Automated symmetry analysis of defect orbitals
Year: 2024
Type: article
Abstract: Quantum technologies like single photon emitters and qubits can be enabled by point defects in semiconductors, with the NV-center in diamond being the most prominent example. There are many different semiconductors, each potentially hosting interesting defects. The symmetry properties of the point defect orbitals can yield useful information about the behavior of the system, such as the interaction with polarized light. We have developed a tool to perform symmetry analysis of point defect orbitals obtained by plane-wave density functional theory simulations. The software tool, named ADAQ-SYM, calculates the characters for each orbital, finds the irreducible representations, and uses selection rules to find which optical transitions are allowed. The capabilities of ADAQ-SYM are demonstrated on several defects in diamond and 4H-SiC. The symmetry analysis explains the different zero phonon line (ZPL) polarization of the hk and kh divacancies in 4H-SiC. Program Title: ADAQ-SYM CPC Library link to program files: https://doi.org/10.17632/th5362mzxt.1 Developer's repository link: https://github.com/WSten/ADAQ-SYM Licensing provisions: GNU Affero General Public License Version 3 Programming language: Python 3 Nature of problem: Point defects in semiconductors can have localized orbitals in the band gap, these can be simulated with density functional theory (DFT). Automatically finding the symmetry properties (character and irreducible representation) of these orbitals would reduce manual work, and make the inclusion of symmetry properties in high-throughput screenings possible. Solution method: ADAQ-SYM addresses this problem by calculating symmetry operator expectation values of orbitals computed with DFT, and translating these to characters and irreducible representation. The code also finds the symmetry allowed optical transitions. Additional comments including restrictions and unusual features: Currently the code only works for DFT simulations at the Γ-point.
Source: Computer Physics Communications
Institutions: Linköping University, Eötvös Loránd University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,410
Funders: Swedish e-Science Research Centre, European Commission, National Science Council, Nemzeti Kutatási és Technológiai Hivatal, Linköpings Universitet, Knut och Alice Wallenbergs Stiftelse, Vetenskapsrådet, Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, HORIZON EUROPE Framework Programme, National Supercomputer Centre, Linköpings Universitet, Wallenberg Centre for Molecular and Translational Medicine, National Research, Development and Innovation Office, Wallenberg Center for Quantum Technology, Chalmers University of Technology
Awards: G1441096865, Twinning to develop ELTE's research and innovation capacity in quantum reservoir computing, Machine Learning for the Electronic Structure of Bulk Crystalline Materials and Beyond, G193668846, G2044776484, G2076373681, G2156986825, G3321450376, G3427502496, G3631573628, G3635708190, G3983392107, G4633165975, G4889996375, G493960214, G5018505555, G6134496416, G6533660618, G6625919268, G712881263, G7318745325, Finding and identifying point defects in 2D materials for quantum technologies, G796431723, G8436673617, G8861156337, NAISS, G8916033471
OpenAlex ID: W4405430502