Ab initio lattice dynamics and piezoelectric properties of MgS and MgSe alkaline earth chalcogenides |
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Authors: | S?Saib N?Bouarissa P?Rodríguez-Hernández A?Mu?oz |
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Institution: | (1) School of Microelectronic and Solid-state Electronics, University of Electronic Science and Technology of China, Jianshe Road, Chengdu, 610054, People's Republic of China; |
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Abstract: | We have studied structural, elastic, dielectric, vibrational, and piezoelectric properties of rock-salt and zinc-blende Mg
alkaline earth chalcogenides (MgS, and MgSe) by using the plane-wave pseudopotential method within the local density approximation.
The calculated lattice constant, bulk modulus, and elastic constants for these compounds are found to be in good agreement
with experiment. The density functional perturbation theory has been employed to derive the Born effective charge and high-frequency
dielectric constant and to calculate phonon dispersion curves and density of states. The piezoelectric constant has also been
determined. The calculated results are compared with theory and experiment when available and showed reasonable agreement.
In other cases, our results are predictions. The pressure dependence of the studied quantities has been examined and discussed.
The pressure coefficients and mode Grüneisen parameters are determined. |
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