Browsing by Author "Deligöz, Engin"
Now showing items 1-20 of 154
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Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
Koç, Hüsnü; Yıldırım, Ahmet; Tetik, Erkan; Deligöz, Engin (Elsevier, 2012)The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) ... -
Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
Koç, Hüsnü; Yıldırım, Ahmet; Deligöz, Engin (IOP PUBLISHING LTD, 2012)The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of ... -
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
Goumri-Said, Souraya; Özışık, Hacı; Deligöz, Engin; Kanoun, Mohammed Benali (IOP PUBLISHING LTD, 2013)Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ... -
Ab initio study of PrAg intermetallic compound
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoglu, Kemal; Deligöz, Engin (Elsevier, 2011)In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ... -
Ab initio study of structural and mechanical properties of two dimensional Mo2ScC2
Bölen, Emre; Deligöz, Engin; Özışık, Hacı; Özışık, Havva (WITAM-2018, 2018)"MXene", a new class of two dimensional materials, has attracted considerable research interest due to its outstanding physical properties as well as promising technological applications. In this work, the structural, and ... -
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
Koçak, Belgin; Çiftçi, Yasemin; Colakoğlu, Kemal; Deligöz, Engin (Elsevier Science Bv, 2011)The 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 ... -
Ab initio study on hypothetical silver nitride
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Yasemin Öztekin (Institute of Physics Publishing, 2008)We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ... -
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
Özışık, Havva Boğaz; Ateşer, Engin; Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin (Indian Assoc Cultivation Science, 2017)In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ... -
Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Sürücü, Gökhan (Carl Hanser Verlag, 2013)The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P6(3)/mmc) are investigated using density functional theory. The results ... -
Ab-Initio Study on the Structural and Elastic Properties of Cubic Structures Of NdTe
Moğulkoç, Y.; Çiftçi, Y.O.; Çolakoğlu, K.; Deligöz, Engin (Gazi Universty, 2010)In this study, the structural, elastic and some thermodynamical properties of NdTe are investigated within the projectoraugmented wave (PAW) method in cubic crystal structures of NdTe. Basic physical properties, such as ... -
Ab-Inito Total Energy Calculations on the AgNd Compound
Sürücü, G.; Çolakoğlu, K.; Deligöz, Engin; Çiftçi, Y. O. (Boğaziçi Üniversitesi, 2009)In this study we present the results of our calculations on the Neodymium Silver (AgNd) compound by performing ab initio total energy calculations within the generalized gradient approximation (GGA) in VASP package. ... -
Ab‐Initio total energy calculations on the AlBi compound
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Y.Ö. (AIP Publishing, 2007)We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III‐V) in zinc‐blende phase by performing ab initio total energy calculations ... -
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation
Özışık, Haci; Deligöz, Engin; Sürücü, Gökhan; Özışık, Havva Boğaz (IOP Publishing Ltd, 2016)The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. ... -
Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity
Gencer, Ayşenur; Sürücü, Özge Bayraklı; Sürücü, Gökhan; Deligöz, Engin (Academic Press Inc., 2020)The anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. ... -
Antioxidative and antimicrobial edible chitosan films blended with stem, leaf and seed extracts of Pistacia terebinthus for active food packaging
Kaya, Murat; Khadem, Sanaz; Çakmak, Yavuz Selim; Mujtaba, Muhammad; İlk, Sedef; Akyüz, Lalehan; Salaberria, Asier M.; Labidi, Jalel; Abdulqadir, Ako Hamasaeed; Deligöz, Engin (Royal Soc Chemistry, 2018)Methanol extracts of stem, leaf, and seed obtained from Pistacia terebinthus which are rich in phenolic compounds were used for the first time to produce chitosan-based antioxidative and antimicrobial films. All the produced ... -
BaGe3 Bileşiğinin Mekanik ve Titreşimsel Özellikleri: Ab-initio Çalışması
Özdemir, Seda; Özışık, Havva; Özışık, Hacı; Altay, Mehtap; Deligöz, Engin (Adnan MenderesÜniversitesi, 2018)Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen BaGe3 bileşiğinin yapısal, mekanik ve titreşimsel özellikleri VASP paket programı ile DFT kullanılarak hesaplandı. Hesaplamalarda elektron iyon ... -
CaGe3 Bileşiğinin Mekanik ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi
Özdemir, Seda; Özışık, Havva; Özışık, Hacı; Altay, Mehtap; Deligöz, Engin (İzmir Yüksek Teknoloji Enstitüsü, 2018)Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen CaGe3 bileşiğinin yapısal, mekanik ve elektronik özellikleri VASP paket programında Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak hesaplandı. ... -
Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
Deligöz, Engin; Özışık, Hacı; Özışık Boğaz, Havva (Taylor & Francis Ltd., 2019)The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ... -
Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials
Bölen, E.; Deligöz, Engin (American Institute of Physics, 2021)The structural, electronic, elastic, and phonon properties of pristine Mo2ScC2 and surface terminated Mo2ScC2T2 (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient ... -
Crystal structures, elastic, and lattice dynamical properties of BeB2,NaB2,and CaB2 from the first principles
Özışık, Havva Boğaz; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2012)Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB2, NaB2, and CaB2 compounds in AlB2, OsB2, and ReB2 structures, respectively. ...