Structural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations

Basit Öğe Kaydı
dc.authoridSURUCU, Gokhan -- 0000-0002-3910-8575; Colakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÖzayman, M.
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:59Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:59Z
dc.date.issued2012
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractWe have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalized-gradient (GGA) apraximation. For the total energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), Tetragonal (L1(0)), WC (Bh), NiAs (B8), PbO (B10) and Wurtzite (B4). We have performed the thermodynamics properties for TbN by using quasi-harmonic Debye model. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities and Debye temperatures in a wide pressure (0-130 GPa) and temperature ranges (0-2000 K). Furthermore, the band structure, phonon dispersion curves and corresponding density of states are computed. Our results are compared to other theoretical and experimental works, and excellent agreement is obtained.
dc.description.sponsorshipGazi University [05/2010-35]
dc.description.sponsorshipThis work is supported by Gazi University Research - Project unit Project No: 05/2010-35.
dc.identifier.doi10.1016/j.solidstatesciences.2012.01.007
dc.identifier.endpage408en_US
dc.identifier.issn1293-2558
dc.identifier.issn1873-3085
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage401en_US
dc.identifier.urihttps://doi.org/10.1016/j.solidstatesciences.2012.01.007
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5760
dc.identifier.volume14en_US
dc.identifier.wosWOS:000301694500018
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofSolid State Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectTbN
dc.subjectStructural Properties
dc.subjectElastic Properties
dc.subjectElectronic Properties
dc.subjectThermodynamical Properties
dc.subjectAb Initio Calculations
dc.titleStructural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
cifci-yasemin-2010.pdf
Boyut:
715.13 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu