scholarly journals Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density functional theory

2002 ◽  
Vol 121 ◽  
pp. 53-69 ◽  
Author(s):  
S. J. Mitchell ◽  
Sanwu Wang ◽  
P. A. Rikvold
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Ab Initio ◽  
Density Functional ◽  
Dynamic Simulations ◽  
Functional Theory

Elastic constants of polycrystalline Al and TiN calculated by an ab initiomethod within the local-density approximation

2001 ◽  
Vol 16 (8) ◽  
pp. 2293-2297
Author(s):  
Ming Zhang ◽  
Jiang Shen ◽  
Jiawen He
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Ab Initio ◽  
Elastic Constants ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Cubic Materials

The three single-crystal elastic constants of the cubic materials Al and TiN were calculated by an ab initio method within the local-density approximation of density-functional theory. The values were compared with experiment and averaged by the Kroner method to give polycrystalline results. The results agree well with experiment.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

Sign in / Sign up

Export Citation Format

Share Document