Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

A systematic study of structural, electronic, vibrational properties of new ternary dicerium selenide dinitride, Ce2SeN2 and predicted compounds—Ce2SN2 and Ce2TeN2—is performed using first-principles calculations within Perdew–Burke–Ernzerhof functional with Hubbard correction. Our calculated result...

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Bibliographic Details
Main Authors: Mohammed Benali Kanoun, Souraya Goumri-Said
Format: Article
Language:English
Published: MDPI AG 2017-06-01
Series:Computation
Subjects:
dicerium chalcogenide nitrides
DFT+U calculations
electronic structures
phonon dispersion
Online Access:http://www.mdpi.com/2079-3197/5/2/29

Internet

http://www.mdpi.com/2079-3197/5/2/29

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