Ab-Initio Theory of Defect Structure in a-Si iH

1986 ◽  
Vol 70 ◽  
Author(s):  
Yaneer Bar-Yam ◽  
J. D. Joannopoulos
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Atomic Number ◽  
Defect Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Pseudopotential Theory ◽  
Recent Advances ◽  
Ab Initio Theory ◽  
Amorphous Si

ABSTRACTIt has recently become feasible that theory Will be able to predict the structure of solids “ab-initio”, using only the atomic number of the constituent atoms as input. This is based on recent advances in density-functional theory and pseudopotential theory. A simple physical introduction of the concepts underlying these theories is presented. Special emphasis is given to examining the structure and effective correlation energies of defects in amorphous Si.

scholarly journals Ab initio theory of noble gas atoms in bcc transition metals

2018 ◽  
Vol 20 (25) ◽  
pp. 17048-17058 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Yipeng Gao ◽  
Jian Gan
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
Ab Initio Theory ◽  
Fundamental Understanding

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

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...

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