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

[Display omitted] •P5Grand, a program for calculating the properties of pseudobinary systems, is introduced.•Grand canonical partition function is efficiently calculated using P5Grand.•(In,Ga)As bandgap is predicted using P5Grand from both DFT and cluster expansion results.•Comparison of experimenta...

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Bibliographic Details

Published in:	Chemical physics letters Vol. 804
Main Authors:	Han, Gyuseung, Yeu, In Won, Ye, Kun Hee, Yoon, Seungjae, Jeong, Taeyoung, Lee, Seung-Cheol, Hwang, Cheol Seong, Choi, Jung-Hae
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.10.2022
Subjects:	(InGa)As solid solution Ab initio thermodynamics Configuration-dependent bandgap Python package Temperature-dependent bandgap (InGa)As solid solution Configuration-dependent bandgap Python package Ab initio thermodynamics Temperature-dependent bandgap
ISSN:	0009-2614
Online Access:	Get full text
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