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Computation 2017, 5(2), 29; doi:10.3390/computation5020029

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

College of Science, Department of Physics, Alfaisal University, P.O. Box 50927 Riyadh, Saudi Arabia
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Academic Editor: Jianmin Tao
Received: 24 March 2017 / Revised: 23 May 2017 / Accepted: 30 May 2017 / Published: 13 June 2017
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Abstract

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 results for structural parameters nicely agree to the experimental measurements. We predict that all ternary dicerium chalcogenide nitrides are thermodynamically stable. The predicted elastic constants and related mechanical properties demonstrate its profound mechanical stability as well. Moreover, our results show that Ce2XN2 are insulator materials. Trends of the structural parameters, electronic structures, and phonon dispersion are discussed in terms of the characteristics of the Ce (4f) states. View Full-Text
Keywords: dicerium chalcogenide nitrides; DFT+U calculations; electronic structures; phonon dispersion dicerium chalcogenide nitrides; DFT+U calculations; electronic structures; phonon dispersion
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MDPI and ACS Style

Kanoun, M.B.; Goumri-Said, S. Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary. Computation 2017, 5, 29.

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