First-Principles Comparative Study of CuFeSe2 and CuFeS2

Abstract In this paper, on the basis of first-principles, the CASTEP module of Materials Studio is used to calculate the band structures and optical properties of CuFeSe2 and CuFeS2 under the PBE pseudopotential of the generalized gradient approximation (GGA). The calculated results show that both C...

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Bibliographic Details

Published in:	Materials Research
Main Authors:	Xiaofan Liu, Jie Du, Long Hua, Kegao Liu
Format:	Article
Language:	English
Published:	Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) 2023-03-01
Subjects:	First-principles calculation energy band optical property CuFeSe2 CuFeS2
Online Access:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392023000100236&tlng=en