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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2017-06-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2079-3197/5/2/29 |