First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP
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DOI: 10.1016/j.mtcomm.2020.101951
Abstract: Abstract In the present study, the density functional theory and the ab initio method in projector augmented wave (PAW) pseudopotentials framework have been used to calculate the phonon spectrum, structural, elastic and thermodynamic properties of… read more here.
Keywords: thermodynamic properties; phonon dispersion; principles study; properties thp ... See more keywords