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Öğe Ab-Inito Total Energy Calculations on the AgNd Compound(Boğaziçi Üniversitesi, 2009) Sürücü, G.; Çolakoğlu, K.; Deligöz, Engin; Çiftçi, Y. O.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. Specifically, we have computed some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (Cij), the electronic band structures, and phonon frequencies ,and compared with the available experimental and other theoretical findings.Öğe Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data(Elsevier, 2021) Sürücü, G.; Deligöz, Engin; Shein, I. R.; Matovnikov, A., V; Mitroshenkov, N., V; Morozov, A., V; Novikov, V. V.; Özışık, HacıThe 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 consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion curve of LaB4 are calculated and analysed. The reliability of the calculation results is confirmed by a satisfactory agreement between the calculated thermodynamic parameters of LaB4 (temperature changes in heat capacity, entropy, Gruneisen parameter and volume modulus) with experimental data.Öğe First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)(Taylor & Francis, 2010) Korozlu, N.; Çolakoğlu, K.; Deligöz, Engin; Sürücü, G.The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Gruneisen parameter and Debye temperatures were predicted in wide pressure (0-50 GPa) and temperature ranges (0-500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.Öğe The electronic and optical properties of Zn1-xCaxSe mixed alloys(Pergamon-Elsevier Science Ltd, 2010) Sürücü, G.; Çolakoğlu, K.; Deligöz, Engin; Korozlu, N.; Çiftçi, Y. O.We have investigated the structural, electronic, and optical properties of Zn1-xCaxSe ternary alloys using first principles calculations within the plane-wave pseudopotential method. Some basic physical properties, such as lattice constant, bulk modulus, electronic band structures, and optical properties (dielectric functions, refractive index, and energy loss function) were calculated. In addition, the effects of composition x on bulk modulus, band gap, refractive index and dielectric function were calculated. Our results agree well with the available data in the literature. (C) 2010 Elsevier Ltd. All rights reserved.Öğe The Structural, Elastic, Electronic, Thermodynamical, and Optical Properties Of LaPdBi Compound : A First Principles Study(Boğaziçi Üniversitesi, 2010) Korozlu, N.; Çolakoğlu, K.; Deligöz, Engin; Sürücü, G.We have studied the LaPdBi compound without spin polarization by performing ab initio calculations within the GGA approximations. The some basic ground state physical properties, such as lattice constant, bulk modulus, second-order elastic constants (Cij), the electronic band structures, and some optical parameters are calculated, and compared with the available experimental and theoretical data.Öğe Thermo-Elastic Properties of PtBi Compound(Gazi Universty, 2010) Sürücü, G.; Çolakoğlu, K.; Deligöz, Engin; ÖZIŞIK, H. B.To deeply understand the structural and thermo-elastic properties of the NiAs-type (space number:194) of intermetallic compound PtBi, we have performed ab-initio density-functional theory within the local density approximation. Some basic physical parameters such as lattice constant, bulk modulus, elastic constants, shear modulus, Young’s modulus, Poison’s ratio, and Lamé constant are calculated. We have also obtained the temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity, and Debye temperature in a wide pressure (0-30 GPa) and temperature (0- 800 K) ranges. Our findings on the structural properties are in agreement with the available experimental data.
