An ab initio molecular dynamics investigation of the solvent effect (water) on the...
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...
Ab initio investigations on lattice dynamics and thermal characteristics of ThO2 using Debye–Einstein model
15 April 2021
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...
First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP
6 December 2020
M.H. Sahafi, M. Mahdavi
In the present study, the density functional theory and the ab initio method in projector augmented...