performed the density functional theory (DFT) calculations and wrote the first version of the manuscript; I.B. performed the experimental study, synthesis of all the materials and wrote the comments on the figures and tables placed in the manuscript; O.S. performed the adsoprtion-desorption ...
In this work, we have carried out a kinetic study of cals and Cl atoms, using density functional theory (DFT) the and CthFe3OduCaHl-l(eCvFel3)d2iarencdt CdyFn3OamCiFc2mCFet2hHowd.itAhsOreHporratdeid- by Stevens conformer eataanl.d24b. u),swinigthtihneeBn3eLrgYyPd/6if-f3e1re1n...
FCCCEPCstochastic differential equationmethod of averagingIn this paper, we describe our work on spin polarization in high-energy electron storage rings which we base on the Full Bloch equation (FBE) for the polarization density and which aims towards the [Formula: see text] option of the ...
This is indeed possible, with the state-of-the-art theoretical techniques like density-functional theory (DFT), density-functional perturbation theory (DFPT) in quasi-harmonic approximation (QHA), combining, for magnetic contributions, with methods like the spin quantum Monte Carlo approach (QMC) fo...
Density Functional Theory Study of Gold Doped Armchair Graphene Nanoribbons with Vacancies Lotfi Benchallal, Slimane Haffad, Lyes Lamiri, Fouad Boubenider, Hachemi Zitoune, Badis Kahouadji, and Madani SamahJ. Comput. Theor. Nanosci. 15, 1484–1489 (2018)[Abstract] [Full Text - PDF] [Purc...
Motivated by the above, we apply here the density functional theory to investigate the structural, electronic, and magnetic properties of the bulk and all possible (001) surfaces of NiCoMnGa. Access through your organization Check access to the full text by signing in through your organization. ...
[31] provides a formula for the free-electron estimate of the electron mean free path from which, with the electron density parameter they gave for Fe and withρbulk(Ni,300 K) = 7.24 μΩ cm [26], we getλbulk(Ni;300 K) = 5.71 nm. This free-electron estimate is fairly ...
and ALi2(C8H8)C60 (A = K, Rb, Cs) -- hypothetical three-electron-doped fcc (C8H 8)C60 co-crystals with the same crystal structure and doping level as superconducting A3C60 (A = K, Rb) -- might have superconducting transition temperatures (Tc) of up to 50 K using McMillan formula...
In order to obtain the parameter values of M, Ed, and ESFT, we employ a simple formula for estimating system energy E for computational models such as the 2D-coherent, the 2D-MD, and the 2D-SFT as follows. E = E0 + ∆ESF, (4) E0 = 1/2 ×∑i,jVij, (5) Vij = Aexp[...
(Tc) of up to ∼50 K using McMillan formula.;In Chapter 4, we study the defect effects of F vacancies, a Stone-Wales (SW) defect, C single vacancies and C double vacancies on Eg of fluorographene using density functional theory and many-body perturbation theory within the GW ...