First principles study of barium chalcogenides
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/22980
Journal of Physics and Chemistry of Solids
- Research Paper 
In this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize in NaCl-type structure, were presented. Calculations were based on plane wave basis sets together with ultrasoft pseudopotentials in the framework of density functional theory (DFT) with generalized gradient approximation. Phonon dispersion spectra were obtained using the first principles linear response approach of the density functional perturbation theory (DFPT). The detailed total energy calculations were performed in order to obtain elastic constants using distortions on cubic phase. The calculated structural, elastic, and thermal parameters of BaSe and BaS systems agree well with the available experimental data and theoretical calculations. © 2008 Elsevier Ltd. All rights reserved.
Showing items related by title, author, creator and subject.
Gökoǧlu G.; Erkişi, A. (2008)In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. ...
Mechanical, electronic, and optical properties of Bi2S 3and Bi2Se3 compounds: First principle investigations Koc H.; Ozisik H.; Deligöz, E.; Mamedov, A.M.; Ozbay, E. (Springer Verlag, 2014)The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal ...
Sahin O.; Yaralioglu G.; Grow, R.; Zappe, S.F.; Atalar, A.; Quate, C.; Solgaard O. (2004)We present a micromachined scanning probe cantilever, in which a specific higher-order flexural mode is designed to be resonant at an exact integer multiple of the fundamental resonance frequency. We have fabricated such ...