Structural and electronic properties of alpha-tinx (X:F, Cl, Br, I) : An ab initio study

Basit Öğe Kaydı
dc.authorid0000-0002-6633-8480
dc.contributor.authorAltıntaş, Bahadır
dc.date.accessioned2021-06-23T19:28:20Z
dc.date.available2021-06-23T19:28:20Z
dc.date.issued2011
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.description.abstractThe electronic and lattice properties of alpha-TiNX (X: F, Cl, Br, I) were investigated from first principles. Ab initio calculations for geometry optimization, electronic band structure and zone-center phonon calculations have been carried out by using plane-wave pseudopotential method which is not examined before. From the electronic structure calculation, band gaps have been found as 1.23 eV, 0.955 eV, 0.897 eV for TiNF, TiNCl, TiNBr while there is no band gap for TiNI. This result can separate TiNI from other metal nitride halides which are semiconductor. Band structure calculations showed that increasing the electropositivity of halogen atom in TiNX systems decreasing the fermi energy level or in other words shift the valance bonds to higher energy. Also zone center phonon modes show that the vibrational frequencies are increasing by atomic number of halogens. Heavier halogen atom makes the system vibrate more slowly and as expected to reduce vibrational frequency.en_US
dc.identifier.doi10.1142/S0219633611006311
dc.identifier.endpage74en_US
dc.identifier.issn0219-6336
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-79951805971en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage65en_US
dc.identifier.urihttps://doi.org/10.1142/S0219633611006311
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6997
dc.identifier.volume10en_US
dc.identifier.wosWOS:000287411000007en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAltıntaş, Bahadır
dc.language.isoenen_US
dc.publisherWorld Scientific Publ Co Pte Ltden_US
dc.relation.ispartofJournal Of Theoretical & Computational Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMetal Nitride Halidesen_US
dc.subjectElectronic Structureen_US
dc.subjectAb Initio Calculationsen_US
dc.titleStructural and electronic properties of alpha-tinx (X:F, Cl, Br, I) : An ab initio studyen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Kimya Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu