• Structural Phase Transformation, Intermediate States and Electronic Properties of PbTe Under High Pressure 

  Öztürk, Hülya; Arslan, Gözde Gül; Kürkçü, Cihan; Yamcicier, Çağatay (Springer, 2020)

  In this work, density functional theory calculations in the framework of local density approximation (LDA) are performed using the Siesta software package in order to theoretically predict the phase transition mechanism ...

• Structural, elastic, electronic, and magnetic properties of Si-doped Co2MnGe full-Heusler type compounds 

  Özduran, Mustafa; Candan, Abdullah; Akbudak, Salih; Kushwaha A.K.; iyigör, A. (Elsevier Ltd, 2020)

  The structural, electronic, magnetic and elastic properties of Co2MnGe1-xSix (x = 0, 0.25, 0.50, 0.75, and 1) compounds are investigated by first-principles calculations within the generalized gradient approximation (GGA). ...

• Molecular structure, quantum chemical and spectroscopic properties of 2,6-dibromonaphthalene by density functional theory calculations 

  Sertbakan, Tevfik Raci; Özçelik, Fatma Nur (Elsevier, 2022)

  In this work, the quantum chemical calculations were performed by means of the Gaussian09 packet pro-gram, using DFT in gas phase at the B3LYP level, with cc-pVDZ, cc-pVTZ, 6-31G(d,p) and 6-311G(d,p) basis sets. The most ...

• Investigation of structural, electronic and elastic properties of matlockite-type SrFI under high pressure: An Ab-initio study 

  Öztürk, Hülya; Güzel, Yılaydın; Kürkçü, Cihan (ELSEVIER, 2021)

  In this study, Matlockite (PbFCl) type SrFI compound with a two-dimensional layered structure has been studied using density functional theory (DFT) and generalized gradient approximation (GGA) under high hydrostatic ...

• Vibrational analysis of flavone 

  Erdogdu Y.; Ünsalan O.; Güllüoglu M.T. (2009)

  In this study, the experimental and theoretical study on the structures and vibrations of flavone are presented. FT-IR and FT-Raman spectra of the molecule have been recorded in the 400-4000 cm-1 region and the 5-3500 cm-1 ...

• Formation of a two-dimensional layered structure in silica under shear stresses: An ab initio study 

  Durandurdu M. (2010)

  The behavior of ?-cristobalite under pure shear stresses is studied using an ab initio technique. The application of shear stress on the a-b planes yields a two-dimensional layered monoclinic phase with C2 space group via ...

• The role of metal catalyst on water permeation and stability of bace 0.8 y 0.2 o 3-? 

  Al S.; Zhang G. (Korean Electrochemical Society, 2018)

  Perovskite type ceramic membranes which exhibit dual ion conduction (proton and oxygen ion conduction) can permeate water and can aid solving operational problems such as temperature gradient and carbon deposition associated ...

• Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis 

  Asiri A.M.; Karabacak M.; Kurt M.; Alamry K.A. (2011)

  This work presents the synthesis and characterization of a novel compound, 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile (abbreviated as 3-(4MP)-2-(4-NP)-AN, C 16H 12N 2O 3). The spectroscopic properties of the ...

• Pressure-induced phase transformations, electronic properties and intermediate phases of chromium dioxide 

  Öztürk H.; Kürkçü C. (Polish Academy of Sciences, 2019)

  We study pressure-induced phase transformations of chromium dioxide (CrO2) using constant pressure ab initio simulations. A first-order phase transformation from the rutile-type structure to the CaCl2-type structure is ...

• Optimization of alloy composition, interlayer and barrier thicknesses in AlxGa1-xN/(AlN)/GaN high electron mobility transistors 

  Lisesivdin, S. B.; Yildiz, A.; Kasap, M. (NATL INST OPTOELECTRONICS, 2007)

  The investigating of the GaN-based high electron mobility transistors (HEMTs) is focused to achieve two goals: increase of carrier density and mobility. Increasing the number of the carriers in the 2-dimensional-electron-gas ...

• Computational note on molecular structure and vibrational spectra of 6-and 8-methylquinoline molecules by quantum mechanical methods 

  Kurt, M.; Yurdakul, S. (ELSEVIER SCIENCE BV, 2007)

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• High temperature variable-range hopping conductivity in undoped TiO2 thin film 

  Yildiz, A.; Lisesivdin, S. B.; Kasap, M.; Mardare, D. (NATL INST OPTOELECTRONICS, 2007)

  Electrical conductivity measurements in an undoped titanium dioxide thin film have been carried out as a function of temperature (180-320 K). The film has been deposited onto glass substrates by a d.c. magnetron-sputtering ...

• The effect of strain relaxation on electron transport in undoped Al0.25Ga0.75N/GaN heterostructures 

  Lisesivdin, S. B.; Yildiz, A.; Acar, S.; Kasap, M.; Oezcelik, S.; Oezbay, E. (ELSEVIER SCIENCE BV, 2007)

  The two-dimensional electron gas (2DEG) transport properties of two-step growth undoped Al0.25Ga0.75N/GaN heterostructures with semi-insulating buffer, grown by MOCVD, were investigated in a temperature range of 20-350K. ...

• Electron transport in Ga-rich InxGa1-xN alloys 

  Yildiz, A.; Lisesivdin, S. B.; Acar, S.; Kasap, M.; Bosi, M. (IOP PUBLISHING LTD, 2007)

  Resistivity and Hall effect measurements on n-type undoped Ga-rich InxGa1-xN (0.06 <= x <= 0.135) alloys grown by metal-organic vapour phase epitaxy (MOVPE) technique are carried out as a function of temperature (15-350K). ...

• Temperature-dependent electron transport in In0.5Ga0.5P/GaAs grown by MOVPE 

  Acar, S.; Yildiz, A.; Kasap, M.; Bosi, M. (IOP PUBLISHING LTD, 2007)

  Hall effect measurements in undoped In0.5Ga0.5P/GaAs alloy grown by metal organic vapour-phase epitaxy (MOVPE) have been carried out in the temperature range 15-350 K. The experimental results are analysed using a two-band ...

• Stokes shift and band gap bowing in InxGa1-xN (0.060 <= x <= 0.105) grown by metalorganic vapour phase epitaxy 

  Yildiz, A.; Dagdelen, F.; Acar, S.; Lisesivdin, S. B.; Kasap, M.; Aydogdu, Y.; Bosi, M. (POLISH ACAD SCIENCES INST PHYSICS, 2008)

  We presented the results of electrical and optical studies of the properties of InxGa1-xN epitaxial layers (0.060 <= x <= 0.105) grown by metalorganic vapour phase epitaxy. Resistivity and Hall effect measurements of the ...

• Free Surface Effect On Displacement And Relative Interfacial Displacement Fields Of Misfit Dislocations At The Bicrystal Interface 

  Ozturk, Hulya (SPRINGER INDIA, 2007)

  The displacement field (u) over right arrow and the relative interfacial displacement field (Delta u) over right arrow are investigated for the material formed by two isotropic media. When one of the media tends to infinity ...

• Determination of the relaxation behavior in time and frequency domains of a dipolar chain with Glauber dynamics using Monte Carlo simulation 

  Eker, Sitki; Bozdemir, Sueleyman; Oezdemir, Metin (ELSEVIER SCIENCE BV, 2008)

  In this paper, we have determined the relaxation behavior of one dimensional dipolar chain with the Glauber dynamics both in time and frequency domains using Monte Carlo simulation. Two algorithms are developed to simulate ...

• An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations 

  Kurt, Mustafa (ELSEVIER SCIENCE BV, 2008)

  In this work, the Fourier transform Raman and Fourier transform infrared spectra of pentafluorophenylboronic acid (= pfpa) were recorded in the solid phase. The structural and spectroscopic analysis of the pentafluorophenylboronic ...

• The effect of the increase of linear dimensions on exponents obtained by finite-size scaling relations for the four-dimensional Ising model on the Creutz cellular automaton 

  Muelazimoglu, G.; Duran, A.; Merdan, Z.; Gunen, A. (WORLD SCIENTIFIC PUBL CO PTE LTD, 2008)

  The four-dimensional Ising model is simulated on the Creutz cellular automaton using finite-size lattices with linear dimension 4 <= L <= 22. The exponents in the finite-size scaling relations for the order parameter, the ...

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