Journal
CHEMICAL PHYSICS LETTERS
Volume 804, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2022.139887
Keywords
(InGa)As solid solution; Temperature-dependent bandgap; Configuration-dependent bandgap; Ab initio thermodynamics; Python package
Funding
- National Research Foundation of Korea (NRF) - MSIT [2020R1A2C2003931]
- Institutional Research Program of Korea Institute of Science and Technology (KIST) [2E31771]
- KISTI Supercomputing Center through a Strategic Support Program for Supercomputing Application Research [KSC-2020CRE-0236]
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P5Grand is an open-source program for calculating the properties of solid solutions, using random configuration sampling and separate calculations of strain energy to improve efficiency. It can efficiently predict the thermodynamic properties and any desired properties of arbitrary solid solutions.
We introduce introduces an open-source program for calculating the properties of solid solutions, Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy induced by local compositional fluctuations within the grand canonical ensemble. P5Grand can efficiently calculate thermodynamic properties and any properties of interest for arbitrary solid solution as a function of temperature and composition using two input files. The efficiency of P5Grand is demonstrated by the bandgap prediction of (In,Ga)As.
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