Temperature-dependent bandgap of (In,Ga)As via P5Grand: A Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble

Authors
Han Gyu SeungYeu In WonYe, Kun HeeYoon SeungJaeJeong, Tae YoungLee, Seung CheolHwang, Cheol SeongChoi, Jung-Hae
Issue Date
2022-10
Publisher
Elsevier BV
Citation
Chemical Physics Letters, v.804
Abstract
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.
Keywords
TOTAL-ENERGY CALCULATIONS; GAP; GROWTH; (InGa)As solid solution; Temperature-dependent bandgap; Configuration-dependent bandgap; Ab initio thermodynamics; Python package
ISSN
0009-2614
URI
https://pubs.kist.re.kr/handle/201004/76004
DOI
10.1016/j.cplett.2022.139887
Appears in Collections:
KIST Article > 2022
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