Browsing by Author "Özışık, Hacı"
Now showing items 1-20 of 71
-
2-[(2E)-2-(3-chloro-2-fluorobenzylidene)hydrazinyl]pyridine: Synthesis, spectroscopic, structural properties, biological activity and theoretical analysis
Özçelik, Nefise; Tunç, Tuncay; Çelik, Raziye Çatak; Erzengin, Mahmut; Özışık, Hacı (Elsevier, 2021)The newly synthesized hydrazone derivative: 2 [(2E)-2-(3-chloro-2-fluorobenzylidene)hydrazinyl] pyridine was synthesized. The characterization of the title compound was carried out by elemental analysis, FT-IR, H-1 NMR, ... -
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 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 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 first principles calculations on half-heusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties
Özışık, Hacı; Çolakoğlu, Kemal; Özışık, Havva Boğaz (Gazi Universty, 2010)The structural and lattice dynamical properties of the half-Heusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the ab-initio density-functional theory within the generalized gradient approximations. In ... -
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 ... -
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 ... -
CeX2In4 (X= Pd, Pt) bileşiklerinin yapısal, elektronik, mekaniksel ve titreşimsel özelliklerinin kuramsal incelenmesi
Kocaöz, Özgür Deniz (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2016)Bu tez çalışmasında, CePd2In4 ve CePt2In4 bileşiklerinin bazı fiziksel özellikleri (yapı, band yapısı, mekanik ve titreşimsel özellikler) ortorombik NdRh2Sn4-tipi yapıda ab initio yöntemler kullanılarak kuramsal olarak ... -
Conformational and vibrational studies of triclosan
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFT/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond ... -
Conformational and vibrational study of 4-aminohippuric acid
Haman Bayari, S.; Özışık, Hacı; Sağlam, Semran (Gazi University, 2010)The molecular vibrations of 4-aminohippuric acid (PAH) were investigated in polycrystalline sample by Fourier Transform Infrared Spectroscopy. The quantum chemical calculations based on Density Functional Theory (DFT) are ... -
Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Boğaz Özışık, Havva (Elsevıer Scı Ltd, 2014)By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds ... -
Dy3Sİ5N9O Bileşiğinin elastik anizotropisi ve elektronik özellikleri
Altay, Mehtap; Özışık, Hacı; Deligöz, Engin; Ateşer, Engin; Özışık, Havva (Adnan Menderes Üniversitesi, 2018)Henüz yeni yapılan bir çalışmada nadir toprak elementlerinin oksonitridosilikat RE3[Si5N9O] (RE=Dy- Er, Yb) bileşikleri sentezlenmiş ve ortorombik Pbcm (no: 57, Z=4) yapıda kristal oluşturdukları belirlenmiştir [1]. Bu ... -
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
Sürücü, G.; Deligöz, Engin; Shein, I. R.; Matovnikov, A., V; Mitroshenkov, N., V; Morozov, A., V; Novikov, V. V.; Özışık, Hacı (Elsevier, 2021)The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily ... -
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13: Ab-initio and Boltzmann transport theory
Azam, Sikander; Goumri-Said, Souraya; Khan, Saleem Ayaz; Özışık, Hacı; Deligöz, Engin; Kanoun, Mohammed Benali; Khan, Wilayat (Elsevier B.V., 2020)The electronic, optical, thermoelectric, and dynamic properties of Pb 7 Bi 4 Se 13 have been investigated using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the ... -
Electronic, elastic, thermodynamical, and dynamical properties of the rock-salt compounds LaAs and LaP
Deligöz, Engin; Çolakoğlu, Kemal; Özışık, Hacı; Çiftçi, Y.Ö. (IOP Publishing, 2007)We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rock-salt (B1) structure by performing ab initio calculations within the local-density approximation ... -
Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As2
Deligöz, Engin; Boğaz Özışık, Havva; Özışık, Hacı (Elsevier, 2019)First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, ... -
Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound
Kutluca, Abdullah; Deligöz, Engin; Özışık, Hacı (Elsevier, 2024)We have investigated the effects of weak interactions on structural, electronic properties with mechanical and dynamical stability on naturally layered alpha-, beta-, and gamma-phases of GeSe compound using first-principles ... -
The first principle study on the Holmium oxonitridosilicate Ho3Si5N9O Compound Mechanical and electronic properties
Altay, Mehtap; Özışık, Hacı; Özışık, Havva; Deligöz, Engin ((WITAM-2018, 2018)We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the Ho3Si5N9O compound in the orthorhombic Pbcm structure (Space Group No:57, Z=4). The DFT-PBE and PPPAW approaches ...