MS DefectPro
Calculate electronic and structural properties of point defects in solid state materials
Point defects, such as vacancies, substitutions, interstitials, and antisites can – even at low concentrations – significantly impact the electronic, optical, structural, and mechanical properties of crystals. Therefore, predicting defect concentrations and understanding which defect types are predominant are crucial in solid state materials science. MS DefectPro provides a comprehensive platform for predicting defect formation energies and related properties.
Key Capabilities
Build atomistic structures of point defects such as vacancies, substitutions, interstitials, and antisites within a known crystal structure
Calculate defect formation energy with Density Functional Theory as a function of charge state and chemical potential, including correction energy for charged defects
Visualize defect formation energies, charge distribution, and spin density
Broad applications across materials science research areas:
- Organic Electronics and Photovoltaics
- Semiconductor
- Energy Capture and Storage
- Metallurgy and Ceramics
- Detectors and sensors
- Nuclear industry
- Quantum information technology
Tutorial
In this tutorial, we will learn how to generate point defects and how to calculate their defect formation energy, which includes a correction term for charged defects. Additionally, we will have a brief look at the density of states and the projected density of states.
Related Product
Quantum ESPRESSO Interface
Integrated graphical user interface for nanoscale quantum mechanical simulations
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