A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)

Basit Öğe Kaydı
dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorTuncel, E.
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇiftçi, Y. O.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:50Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:50Z
dc.date.issued2009
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractAb-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (132) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. (C) 2008 Elsevier Ltd. All rights reserved.
dc.description.sponsorshipGazi University [05/2008-16]
dc.description.sponsorshipThis work is supported by the Gazi University Research-Project Unit under Project no. 05/2008-16.
dc.identifier.doi10.1016/j.jpcs.2008.11.002
dc.identifier.endpage378en_US
dc.identifier.issn0022-3697
dc.identifier.issn1879-2553
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage371en_US
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2008.11.002
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5723
dc.identifier.volume70en_US
dc.identifier.wosWOS:000263940300022
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Physics and Chemistry of Solids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb-initio Calculations
dc.subjectLattice Dynamics
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.subjectMechanical Properties
dc.titleA first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
tuncel-e.-2009.pdf
Boyut:
358.46 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu