Browsing Faculty of Engineering by Subject "Phonon"
Now showing items 1-3 of 3
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An ab initio study on the transition path of carbon dioxide at high pressure: evidence for a new intermediate P(4)over-barm2 phase
(Elsevier, 2019)The structural and dynamical behaviour of seventeen solid polymorph of the non-molecular CO2 compound was evaluated using the full potential linear augmented plane wave method (FP-LAPW) in the framework of density functional ... -
Competition between the hcp nonmagnetic and antiferromagnetic phases in the transition path of Fe under pressure
(Elsevier, 2020)Density functional theory is applied to investigate the relative stability of Fe in different phases (bcc, fcc and hcp) for both the nonmagnetic (NM), ferromagnetic (FM) and anti-ferromagnetic (AFM) states as well as the ... -
Predicted dynamically stable new phase for CrO2 compound: DFT + U calculations
(Elsevier, 2019)The structural, vibrational, elastic, mechanical, thermodynamic and magnetic properties of CrO2 compound in different phases have been studied using first-principles calculations based on density functional theory. Because ...