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Ab-initio investigations on dynamical and lattice thermal behaviours of ThC

16 April 2021
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M.H. Sahafi, M. Mahdavi

In this study, the vibrational and lattice thermal behaviours of ThC are investigated through the density functional theory. Thermal characteristics...

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Ab initio investigations on lattice dynamics and thermal characteristics of ThO2 using Debye–Einstein model

15 April 2021
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M.H. Sahafi, M. Mahdavi

In this study, the lattice dynamics and thermal characteristics of thorium dioxide are calculated using the first-principle calculations based on...

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First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP

6 December 2020
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M.H. Sahafi, M. Mahdavi

In the present study, the density functional theory and the ab initio method in projector augmented...

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