Adsorption of Aun (n = 1–4) clusters on Fe3O4(001) B-termination

RSC Advances ◽  
2015 ◽  
Vol 5 (56) ◽  
pp. 45446-45453 ◽  
Author(s):  
Xiaohu Yu ◽  
Xuemei Zhang ◽  
Shengguang Wang ◽  
Gang Feng
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Functional Theory ◽  
Hubbard Parameter

The adsorption of Aun (n = 1–4) clusters on stoichiometric, reduced and hydrated Fe3O4(001) B-terminations were studied using the GGA density functional theory including the Hubbard parameter (U) to describe the on-site Coulomb interaction.

First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

2019 ◽  
Vol 21 (30) ◽  
pp. 16818-16829 ◽  
Author(s):  
P. S. Ghosh ◽  
A. Arya
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Phase Stability ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Hubbard Parameter ◽  
Formation Energies

Formation energies of PuO2, α-Pu2O3 and sub-oxides PuO2−x (0.0 < x < 0.5) are determined using density functional theory employing generalised gradient approximation corrected with an effective Hubbard parameter.

scholarly journals Adsorption and dissociation behavior of H2 on PuH2 (100), (110) and (111) surfaces: a density functional theory+U study

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19576-19586
Author(s):  
Wenhua Luo ◽  
Lei Wan ◽  
Gan Li ◽  
Tao Gao
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Theory U ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The density functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U) method were performed to investigate the adsorption and dissociation of H2 on PuH2 (100), (110) and (111) surfaces.

scholarly journals Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13850-13856 ◽  
Author(s):  
Assa Aravindh Sasikala Devi ◽  
Iman S. Roqan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Grain Boundary ◽  
Electronic Properties ◽  
Single Crystals ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Hubbard Parameter

The structural stability and magnetic properties of a grain boundary (GB) formed by two ZnO single crystals oriented at 45° is investigated by density functional theory, using generalized gradient approximation (GGA) with Hubbard parameter (U).

Development of Density Functional Theory for Plasmon-Assisted Superconductivity

2014 ◽  
Vol 95 ◽  
pp. 186-195
Author(s):  
Ryotaro Arita ◽  
Ryosuke Akashi
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Coulomb Interaction ◽  
Present Method ◽  
Density Functional ◽  
Low Energy ◽  
Dynamical Structure ◽  
Unconventional Superconductivity ◽  
Functional Theory ◽  
Charge Fluctuations

A new scheme of density functional theory (DFT) for unconventional superconductivity is reviewed.To include the effect of charge fluctuations such as low-energy plasmons or excitons, we extendthe conventional formalism of superconducting DFT where the dynamical structure of the screened Coulomb interaction is neglected.We applied the present method to fcc Li under high pressure. We show that the agreement between thetheory and experiment is considerably improved. The present result indicates that plasmons cancooperate with phonons and enhance the pairing instability.

Phase stability, electronic structures and elastic properties of (U,Np)O2 and (Th,Np)O2 mixed oxides

2018 ◽  
Vol 20 (27) ◽  
pp. 18707-18717 ◽  
Author(s):  
P. S. Ghosh ◽  
N. Kuganathan ◽  
A. Arya ◽  
R. W. Grimes
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Phase Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Mixed Oxides ◽  
Atomic Scale ◽  
Functional Theory ◽  
Hubbard Parameter ◽  
Mixing Enthalpies

Mixing enthalpies (ΔHmix) of U1−xNpxO2 and Th1−xNpxO2 solid solutions are derived from atomic scale simulations based on density functional theory (DFT) employing the generalised gradient approximation corrected with an effective Hubbard parameter (Ueff).

scholarly journals Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds

2011 ◽  
Vol 1298 ◽  
Author(s):  
Eugene Heifets ◽  
Denis Gryaznov
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Structure ◽  
Magnetic Moment ◽  
Electron Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hubbard Parameter ◽  
Reasonable Choice

ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structure in these materials. Both materials have the AFM tetragonal <001> structure at reasonable choice of parameters U and J.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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