Seddik T. - Academia.edu (original) (raw)
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CHAROTAR UNIVERSITY OF SCIENCE AND TECHNOLOGY-CHANGA
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The full-potential linearized augmented plane-wave plus local orbitals method with the generalize... more The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange–correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S, Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lamé's coefficients are estimated in framework of Voigt–Reuss–Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these compounds and still awaits experimental confirmations.
Keywords: III-P compounds FP-APW + lo Elastic moduli Pressure effect a b s t r a c t The effect o... more Keywords: III-P compounds FP-APW + lo Elastic moduli Pressure effect a b s t r a c t The effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbi-tals method within density functional theory. The bulk properties, including lattice constant, bulk mod-ulus and its pressure derivative are obtained. The elastic constants and their pressure dependence are calculated using total energy variation with strain technique. We derived the bulk modulus, shear mod-ulus, Young's modulus and Poisson's ratio for ideal polycrystalline XP aggregates. We estimated the Debye temperature of XP compounds from the average sound velocity. Our results are in reasonable agreement with the available theoretical and experimental data.
Using first rinciples density functional calculation, the pressure induced structural phase trans... more Using first rinciples density functional calculation, the pressure induced structural phase transforma-tion and mechanical properties of NaCl type(B1) structure in Lutetium chalcogenides (LuX:X=S,Se,Te) were studied by means of the full-potential augmented plane wave plus local orbitals (FPAPW+lo) method. The calculations were performed within the generalized gradient approximation (GGA) for the exchange-correlation potential. The calculated ground state properties such us lattice constants agree quit well with the experimental findings. We have determined the full set of first-order elastic constants
and their pressure dependence, which have not been calculated and measured yet. The Debye temperature is estimatedfromtheaveragesoundvelocity.Toourknowledgethisisthefirstquantitative theoretical predictionofthestructuralphasetransitionandelasticpropertiesforthesecompoundsand still awaits experimental confirmations.
The full-potential linearized augmented plane-wave plus local orbitals method with the generalize... more The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange–correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S, Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lamé's coefficients are estimated in framework of Voigt–Reuss–Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these compounds and still awaits experimental confirmations.
Keywords: III-P compounds FP-APW + lo Elastic moduli Pressure effect a b s t r a c t The effect o... more Keywords: III-P compounds FP-APW + lo Elastic moduli Pressure effect a b s t r a c t The effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbi-tals method within density functional theory. The bulk properties, including lattice constant, bulk mod-ulus and its pressure derivative are obtained. The elastic constants and their pressure dependence are calculated using total energy variation with strain technique. We derived the bulk modulus, shear mod-ulus, Young's modulus and Poisson's ratio for ideal polycrystalline XP aggregates. We estimated the Debye temperature of XP compounds from the average sound velocity. Our results are in reasonable agreement with the available theoretical and experimental data.
Using first rinciples density functional calculation, the pressure induced structural phase trans... more Using first rinciples density functional calculation, the pressure induced structural phase transforma-tion and mechanical properties of NaCl type(B1) structure in Lutetium chalcogenides (LuX:X=S,Se,Te) were studied by means of the full-potential augmented plane wave plus local orbitals (FPAPW+lo) method. The calculations were performed within the generalized gradient approximation (GGA) for the exchange-correlation potential. The calculated ground state properties such us lattice constants agree quit well with the experimental findings. We have determined the full set of first-order elastic constants
and their pressure dependence, which have not been calculated and measured yet. The Debye temperature is estimatedfromtheaveragesoundvelocity.Toourknowledgethisisthefirstquantitative theoretical predictionofthestructuralphasetransitionandelasticpropertiesforthesecompoundsand still awaits experimental confirmations.