Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT software program, utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of...

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Bibliographic Details
Main Authors: César Castillo-Quevedo, Jose Luis Cabellos, Raul Aceves, Roberto Núñez-González, Alvaro Posada-Amarillas
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Materials
Subjects:
DFT calculations
unfolding band structure
optical spectrum
KCl
Online Access:https://www.mdpi.com/1996-1944/13/19/4300

Internet

https://www.mdpi.com/1996-1944/13/19/4300

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