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| 1 | FP-LAPW investigation of structural, electronic, and thermodynamic properties of A13 V and A13Ti compounds显示文摘 | Boulechfar R Ghemid S Meradji H | 2010 | Physica B2010，405，18： | 1 |
| 2 | Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds 显示文摘 | Ouendadji S Ghemid S Meradji H Hassan F E | 2011 | Computational Materials Science2011，50，4： | 1 |
| 3 | Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations显示文摘A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH_3 is presented. This study is carried out via first-principles full potential(FP) linearized augmented plane wave plus local orbital(LAPW+lo) method designed within the density functional theory(DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation(LDA) of Perdew–Wang(PW)and the generalized gradient approximation(GGA) of Perdew–Burke–Ernzerhof(PBE) are used. The three independent elastic constants(C_(11), C_(12), and C_(44)) are calculated from the direct computation of the stresses generated by small strains.Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH_3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant(a_0), bulk modulus(B_0), and its pressure derivative(B_0') are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride. | S Benlamari H Bendjeddou R Boulechfar SAmara Korba H Meradji R Ahmed S Ghemid R Khenata S Bin Omran | 2018 | Chinese Physics B2018，27，3： | 0 |
| 4 | Theoretical prediction of structural,electronic and optical properties of quaternary alloy Zn_(1-x)Be_xS_ySe_(1-y)显示文摘Within density functional theory based on the full potential-linearized augmented plane wave method,we carry out the first-principles calculation of the structural,electronic,and optical properties of the zinc blende quaternary alloy Zn_(1-x)Be_xS_ySe_(1-y).The Perdew-Burke-Ernzerhof generalized gradient approximation based on the optimization of total energy and the Engel-Vosko generalized gradient approximation based on the optimization of the corresponding potential are used.Our investigation on the effect of the composition on lattice constants,bulk modulus,band gap,optical dielectric constant,and refractive index shows a non-linear dependence.The energy gap E g(x,y) has been determined over the entire compositions x and y.In addition,the energy band gap of the technologically important quaternary alloy Zn_(1-x)Be_xS_ySe_(1-y) in conditions of being lattice matched to ZnS substrate has been investigated.It is noteworthy that the present work is the first theoretical study of the quaternary alloy of interest. | Hacini K Meradji H Ghemid S El Haj Hassan F | 2012 | Chinese Physics B2012，21，3： | 0 |
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