The electronic and optical properties of MB12 (M = Zr, Hf, Y, Lu) dodecaboride compounds

We have presented the results of ab initio investigations on the structural, electronic and optical properties of MB12 (M = Zr, Hf, Y, Lu) dodecaboride compounds. Especially, the lattice parameters, bond distances, bulk modulus, electronic band structure, density of state, optical properties and their related quantities such as dielectric constants, refraction index and energy-loss function are calculated, and it is shown that the compounds have a metallic character and a large static dielectric constant. Our structural results are in agreement with the available experimental and other theoretical data

First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)

WOS: 000277675400001The 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.Turkish Prime Ministry State Planning Agency [2001K120590]This work was supported by the Turkish Prime Ministry State Planning Agency under Projects No. 2001K120590 and we kindly acknowledge Prof. Dr Suleyman Ozcelik for his financial support

Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys

WOS: 000286112900018The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C-ij), Shear modulus, Young's modulus, Poison's ratio, Lame constants and the electronic band structures, are calculated. We have, also, predicted the optical properties such as dielectric functions, refractive index and energy loss function of these ternary mixed crystals. Our results agree well with the available data in the literature.Gazi University [05/2008-42]This work is supported by Gazi University Research-Project Unit under Project No: 05/2008-42

Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys

The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C-ij), Shear modulus, Young's modulus, Poison's ratio, Lame constants and the electronic band structures, are calculated. We have, also, predicted the optical properties such as dielectric functions, refractive index and energy loss function of these ternary mixed crystals. Our results agree well with the available data in the literature

The electronic and optical properties of Zn1-xCaxSe mixed alloys

WOS: 000279899900035We 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.Turkish Prime Ministry State Planning Agency [2001K120590]This work was supported by the Turkish Prime Ministry State Planning Agency under Projects No. 2001K120590