YYÜ GCRIS Basic veritabanının içerik oluşturulması ve kurulumu Research Ecosystems (https://www.researchecosystems.com) tarafından devam etmektedir. Bu süreçte gördüğünüz verilerde eksikler olabilir.
 

Elastic, Electronic, Chemical Bonding and Thermodynamic Properties of the Ternary Nitride Ca4tin4: Ab Initio Predictions

dc.authorid Soyalp, Fethi/0000-0002-4053-2189
dc.authorscopusid 55513832800
dc.authorscopusid 24075744000
dc.authorscopusid 8378870500
dc.authorscopusid 6603556449
dc.authorscopusid 8952053200
dc.authorscopusid 6508291264
dc.contributor.author Boucenna, S.
dc.contributor.author Haddadi, K.
dc.contributor.author Bouhemadou, A.
dc.contributor.author Louail, L.
dc.contributor.author Soyalp, F.
dc.contributor.author Khenata, R.
dc.date.accessioned 2025-05-10T17:26:00Z
dc.date.available 2025-05-10T17:26:00Z
dc.date.issued 2019
dc.department T.C. Van Yüzüncü Yıl Üniversitesi en_US
dc.department-temp [Boucenna, S.; Haddadi, K.; Louail, L.] Univ Ferhat Abbas Setif 1, Unite Rech Mat Emergents, Setif 19000, Algeria; [Bouhemadou, A.] Univ Ferhat Abbas Setif 1, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria; [Soyalp, F.] Yuzuncu Yil Univ, Egitim Fak Fiz Bolumu, Van, Turkey; [Khenata, R.] Univ Mascara, Dept Technol, La Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria en_US
dc.description Soyalp, Fethi/0000-0002-4053-2189 en_US
dc.description.abstract In order to shed light on the unexplored properties of the ternary nitride Ca4TiN4, we report for the first time the results of an ab initio study of its structural, electronic, elastic, chemical bonding and thermodynamic properties. Calculated equilibrium structural parameters are in excellent concordance with available experimental data. Electronic properties were explored through the calculation of the energy band dispersions and density of states. It is found that Ca4TiN4 has an indirect band gap (Z-Gamma) of 1.625 (1.701) eV using LDA (GGA). Nature of the chemical bonding was studied via Mulliken population analysis and charge density distribution map. It is found that the Ca-N bond is dominantly ionic, whereas the Ti-N one is dominantly covalent. Elastic properties of both single-crystal and polycrystalline phases of the title compound were explored in details using the stain-stress approach. Analysis of the calculated elastic moduli reveals that the title compound is mechanically stable, ductile and elastically anisotropic. Temperature and pressure dependencies of the unit-cell volume, bulk modulus, heat capacities, volume thermal expansion coefficient, Gruneisen parameter and Debye temperature were investigated based on the quasiharmonic Debye model. (C) 2019 Published by Elsevier Inc. en_US
dc.description.woscitationindex Science Citation Index Expanded
dc.identifier.doi 10.1016/j.jmgm.2019.07.006
dc.identifier.endpage 85 en_US
dc.identifier.issn 1093-3263
dc.identifier.issn 1873-4243
dc.identifier.pmid 31344546
dc.identifier.scopus 2-s2.0-85069701534
dc.identifier.scopusquality Q2
dc.identifier.startpage 74 en_US
dc.identifier.uri https://doi.org/10.1016/j.jmgm.2019.07.006
dc.identifier.uri https://hdl.handle.net/20.500.14720/11528
dc.identifier.volume 92 en_US
dc.identifier.wos WOS:000487565600008
dc.identifier.wosquality N/A
dc.language.iso en en_US
dc.publisher Elsevier Science inc en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.subject Nitride en_US
dc.subject Ab Initio Study en_US
dc.subject Electronic Structure en_US
dc.subject Elastic Moduli en_US
dc.subject Thermodynamic Properties en_US
dc.title Elastic, Electronic, Chemical Bonding and Thermodynamic Properties of the Ternary Nitride Ca4tin4: Ab Initio Predictions en_US
dc.type Article en_US

Files