Browsing Faculty of Engineering by Subject "Density functional theory"
Now showing items 1-7 of 7
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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 ... -
Density functional theory studies of the SrC and SrN compounds
(Elsevier, 2019)The structural, magnetic, elastic, dynamical and thermodynamic properties of the SrC and SrN compounds were studied using density functional theory. We found that the CsCl and NaCl phases have the lowest energy configurations ... -
Evaluation of catalyst activity for release of hydrogen from liquid organic hydrogen carriers
(Elsevier, 2019)This contribution investigate the effect of parameters for production of hydrogen by catalytic dehydrogenation of perhydrodibenzyltoluene (H18-DBT). The sensitivity of the dehydrogenation reaction to temperature (290–320 ... -
First-principle studies of ferrimagnetic double perovskite Ca2FeMoO6 compound
(Springer, 2019)Using first-principle calculations, the structural, electronic, and magnetic properties of the Ca2FeMoO6 double perovskite compound is investigated. Different spin-ordering: ferrimagnetic (FiM), ferromagnetic (FM), and ... -
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 ... -
Theoretical limit of reversible hydrogen storage capacity for pristine and oxygen-doped boron nitride
(Elsevier, 2016)To achieve higher hydrogen storage capacity than that of compressed gas vessels, new advanced materials must be developed. Among the most promising are two-dimensional layered nanomaterials, such as graphene and boron ...