{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T08:13:07Z","timestamp":1761293587676,"version":"build-2065373602"},"reference-count":27,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2017,6,13]],"date-time":"2017-06-13T00:00:00Z","timestamp":1497312000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>A systematic study of structural, electronic, vibrational properties of new ternary dicerium selenide dinitride, Ce2SeN2 and predicted compounds\u2014Ce2SN2 and Ce2TeN2\u2014is performed using first-principles calculations within Perdew\u2013Burke\u2013Ernzerhof 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.<\/jats:p>","DOI":"10.3390\/computation5020029","type":"journal-article","created":{"date-parts":[[2017,6,14]],"date-time":"2017-06-14T03:19:32Z","timestamp":1497410372000},"page":"29","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary"],"prefix":"10.3390","volume":"5","author":[{"given":"Mohammed Benali","family":"Kanoun","sequence":"first","affiliation":[{"name":"College of Science, Department of Physics, Alfaisal University, P.O. Box 50927 Riyadh, Saudi Arabia"}]},{"given":"Souraya","family":"Goumri-Said","sequence":"additional","affiliation":[{"name":"College of Science, Department of Physics, Alfaisal University, P.O. Box 50927 Riyadh, Saudi Arabia"}]}],"member":"1968","published-online":{"date-parts":[[2017,6,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1016\/S1359-0286(96)80091-X","article-title":"Ternary nitrides: A rapidly growing class of new materials","volume":"1","author":"DiSalvo","year":"1996","journal-title":"Curr. Opin. Solid State Mater. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1016\/S0010-8545(01)00320-4","article-title":"Nitride chemistry of the s-block elements","volume":"215","author":"Gregory","year":"2001","journal-title":"Coord. Chem. Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/j.jssc.2009.11.014","article-title":"Non-stoichiometric FexWN2: Leaching of Fe from layer-structured FeWN2","volume":"183","author":"Miura","year":"2010","journal-title":"J. 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