Phase stability of Fe and Mn within density-functional theory plus on-site Coulomb interaction approaches

2008 ◽  
Vol 320 (3-4) ◽  
pp. 100-106 ◽  
Author(s):  
N.L Stojić ◽  
N.L Binggeli
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Phase Stability ◽  
Density Functional ◽  
Functional Theory ◽  
Fe And Mn

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

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.

Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

2018 ◽  
Vol 20 (24) ◽  
pp. 16518-16527 ◽  
Author(s):  
Takafumi Ogawa ◽  
Noriko Otani ◽  
Taishi Yokoi ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrostatic Pressure ◽  
Raman Spectra ◽  
Phase Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene

2017 ◽  
Vol 19 (25) ◽  
pp. 16819-16830 ◽  
Author(s):  
Nabanita Saikia ◽  
Shashi P. Karna ◽  
Ravindra Pandey
Keyword(s):  
Density Functional Theory ◽  
Phase Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Adsorption ◽  
Functional Theory ◽  
Solvent Phase

The gas and solvent phase stability of noncanonical (Gua)n nucleobases is investigated in the framework of dispersion-corrected density functional theory (DFT).

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.

Phase stability and elastic properties of (W0.5Al0.5)C phase with a novel NiAs-type structure

RSC Advances ◽  
2014 ◽  
Vol 4 (80) ◽  
pp. 42585-42590
Author(s):  
L. L. Wang ◽  
M. Zhao ◽  
Q. Jiang
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
Phase Stability ◽  
Density Functional ◽  
Type Structure ◽  
Functional Theory ◽  
Nias Type Structure ◽  
Nias Type ◽  
Favorable Structure

Using density-functional theory, we show that the NiAs-type is a more favorable structure for the (W0.5Al0.5)C phase than the experimentally proposed WC-type structure when we compare the thermodynamic, dynamic and elastic properties of the two types.

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