Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides

Basit Öğe Kaydı
dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, Belgin
dc.contributor.authorÇiftçi, Yasemin
dc.contributor.authorColakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:30:40Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:30:40Z
dc.date.issued2011
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice dynamical properties of praseodymium chalcogenides: PrS, PrSe and PrTe. The structural properties are performed in five different crystal structures: NaCl (space group Fm3m(225)), CsCl (space group Pm3m(221)), ZB (space group F43m(216)), WC (space group P6m2(187)) and CuAu (P4/mmm(123)). Our results showed that these chalcogenides are stable in NaCl phase which are in agreement with the experimental works. The phonon dispersion curves are showed that the gap between the optic and acoustic branches decreases on going from PrS to PrTe. We have also estimated some thermodynamical properties such as entropy and heat capacity at the temperature range 0-1000 K. (C) 2011 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.commatsci.2011.01.040
dc.identifier.endpage1964en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue7en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage1958en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2011.01.040
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6300
dc.identifier.volume50en_US
dc.identifier.wosWOS:000290650200002
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectPrS
dc.subjectPrSe
dc.subjectPrTe
dc.subjectStructural Properties
dc.subjectElastic Properties
dc.subjectVibrational Properties
dc.titleAb initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
kocak-belgin-2011.pdf
Boyut:
654.56 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu