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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 3/2017

24.07.2017

Lattice dynamics and thermodynamic properties of alkaline-earth metal carbides XC (\(\hbox {X}=\hbox {Ca}\), Sr and Ba) in the rocksalt structure: a first-principles study

verfasst von: Hadj Moulay Ahmed Mazouz, Amina Aiche, Bendouma Doumi, Abdelkader Tadjer

Erschienen in: Journal of Computational Electronics | Ausgabe 3/2017

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Abstract

Using the plane wave pseudopotential approach to density functional theory within the generalized gradient and local density approximations, we investigated the structural, electronic, magnetic, lattice-dynamics, and thermodynamic properties of rocksalt alkaline earth metal carbides CaC, SrC, and BaC. The phonon dispersion spectra were investigated by using the linear response to density functional theory within generalized gradient approximation. The quasiharmonic approximation allowed us to calculate the evolution with temperature of some fundamental thermodynamic properties such as heat capacity, vibrational entropy, internal energy, free energy of vibration, mean squared displacement, and thermal expansion coefficient.
Vorheriger Artikel An improved model for the characteristics of submicron SiC MESFETs by evaluating the potential distribution inside the channel
Nächster Artikel Electronic structure, optical and thermoelectric properties of half-Heusler ZrIrX(X  As, Sb, Bi): a first principles study

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Metadaten
Titel
Lattice dynamics and thermodynamic properties of alkaline-earth metal carbides XC (, Sr and Ba) in the rocksalt structure: a first-principles study
verfasst von
Hadj Moulay Ahmed Mazouz
Amina Aiche
Bendouma Doumi
Abdelkader Tadjer
Publikationsdatum
24.07.2017
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 3/2017
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-017-1035-2

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