scholarly journals Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)

2019 ◽  
Vol 123 (25) ◽  
pp. 5395-5406 ◽  
Author(s):  
Egidius W. F. Smeets ◽  
Johannes Voss ◽  
Geert-Jan Kroes
Keyword(s):  
Density Functional ◽  
Reaction Parameter ◽  
Generalized Gradient ◽  
Specific Reaction ◽  
Generalized Gradient Approximation ◽  
Parameter Density

Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111)

2013 ◽  
Vol 139 (24) ◽  
pp. 244707 ◽  
Author(s):  
J. M. Boereboom ◽  
M. Wijzenbroek ◽  
M. F. Somers ◽  
G. J. Kroes
Keyword(s):  
Density Functional ◽  
Reactive Scattering ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

scholarly journals Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

2016 ◽  
Vol 144 (4) ◽  
pp. 044702 ◽  
Author(s):  
Francesco Nattino ◽  
Davide Migliorini ◽  
Matteo Bonfanti ◽  
Geert-Jan Kroes
Keyword(s):  
Density Functional ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Methane Dissociation ◽  
Parameter Density

Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91

2016 ◽  
Vol 18 (31) ◽  
pp. 21817-21824 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Energy Surface ◽  
Water Dissociation ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

Approximated nine dimensional quantum dynamics on a new potential energy surface for water dissociation on Ni(111) computed using the RPBE functional.

scholarly journals Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211)

2019 ◽  
Vol 123 (5) ◽  
pp. 2973-2986 ◽  
Author(s):  
Elham Nour Ghassemi ◽  
Egidius W. F. Smeets ◽  
Mark F. Somers ◽  
Geert-Jan Kroes ◽  
Irene M. N. Groot ◽  
...  
Keyword(s):  
Density Functional ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

2020 ◽  
Author(s):  
Bole Chen ◽  
Gennady L. Gutsev ◽  
Weiguo Sun ◽  
Xiao-Yu Kuang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Thermoelectric Transport Properties of SrTiO3 Doped with Pm

2018 ◽  
Vol 280 ◽  
pp. 3-8 ◽  
Author(s):  
A. A. Adewale ◽  
Abdullah Chik ◽  
R. Mohd Zaki ◽  
F. Che Pa ◽  
Yeoh Chow Keat ◽  
...  
Keyword(s):  
Transport Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Generalized Gradient ◽  
Thermoelectric Figure ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Generalized Gradient Approximation ◽  
High Contribution ◽  
Thermoelectric Transport Properties

Thermoelectric properties of SrTiO3doped with 8%Pm at Sr site were investigated using density functional theory and generalized gradient approximation. The transport properties were calculated based on BoltzTraP code at temperature range 300-1200K. In electronic properties study Fermi level were shifted to conduction band region due to high contribution 4f orbital in Pm. Present study thermoelectric figure of merit ZT result was 0.395 at 300K and 0.638 at 1200K. This shows a considerably good value of ZT for SrTiO3as n-type oxide. Compared to previous work, ZT were at the range of 0.21 - 0.37 for temperature of 300-1000K in Pr, La, Ta and Ho.

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