scholarly journals Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software

Computation ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 63 ◽  
Author(s):  
Volker Eyert ◽  
Mikael Christensen ◽  
Walter Wolf ◽  
David Reith ◽  
Alexander Mavromaras ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Transition Metal Oxides ◽  
Disordered Systems ◽  
Density Functional ◽  
Industrial Applications ◽  
Functional Theory ◽  
Ab Initio Simulation ◽  
Computer Codes ◽  
Simulation Package

The development of density functional theory and the tremendous increase of compute power in recent decades have created a framework for the incredible success of modern computational materials engineering (CME). CME has been widely adopted in the academic world and is now established as a standard tool for industrial applications. As theory and compute resources have developed, highly efficient computer codes to solve the basic equations have been implemented and successively integrated into comprehensive computational environments leading to unprecedented increases in productivity. The MedeA software of Materials Design combines a set of comprehensive productivity tools with leading computer codes such as the Vienna Ab initio Simulation Package (VASP), LAMMPS, GIBBS and the UNiversal CLuster Expansion code (UNCLE), provides interoperability at different length and time scales. In the present review, technological applications including microelectronic materials, Li-ion batteries, disordered systems, high-throughput applications and transition-metal oxides for electronics applications are described in the context of the development of CME and with reference to the MedeA environment.

Phases Stability of Ni-Mn-Ga Alloys Studied by Ab Initio Calculations

2014 ◽  
Vol 783-786 ◽  
pp. 1646-1651
Author(s):  
N. Xu ◽  
J.M. Raulot ◽  
Z.B. Li ◽  
Y.D. Zhang ◽  
J. Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Stable Phase ◽  
First Principles Calculations ◽  
Atomic Position ◽  
Functional Theory ◽  
Ab Initio Simulation ◽  
Formation Energies ◽  
Simulation Package

The phase stabilities and magnetic properties in Ni-Mn-Ga alloys are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the vienna ab initio simulation package. The calculated formation energies show that the tetragonal NM martensite is the most stable phase compared with the cubic austenite and the modulated monoclinic martensite for stoichiometric Ni2MnGa. The atomic magnetic moment keeps constant in austenite and NM martensite, whereas those of Ni and Mn in the modulated martensite oscillate according to the atomic position. Furthermore, The formation energies of the various compositions have been systematically calculated.

scholarly journals Магнитные свойства вакансий и внедренного хрома в кристалле ZnO

2018 ◽  
Vol 52 (8) ◽  
pp. 916
Author(s):  
В.Н. Джафарова ◽  
Г.С. Оруджев ◽  
С.С. Гусейнова ◽  
В.Р. Стемпицкий ◽  
М.С. Баранaва
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Zinc Vacancy ◽  
Functional Theory ◽  
Ab Initio Simulation ◽  
Electron Density Functional Theory ◽  
Simulation Package

AbstractThe electronic and magnetic properties of ZnO containing Cr doped atoms and Zn and O vacancies in its crystal structure are theoretically investigated. Calculations are performed using Atomistix Tool Kit and Vienna Ab-initio Simulation Package software implementing the electron density functional theory method with the Hubbard correction. It is shown that the magnetic moment of a defect supercell strongly depends on the impurity concentration and presence of vacancies. The doping of an oxygen atom increases the probability of zinc-vacancy formation.

A DFT-D study of hydrogen adsorption on functionalized graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (19) ◽  
pp. 14400-14406 ◽  
Author(s):  
Mahamadou Seydou ◽  
Karima Lassoued ◽  
Frederik Tielens ◽  
François Maurel ◽  
Faycal Raouafi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Dispersion Correction ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Simulation Package

In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna ab initio simulation package in order to investigate hydrogen adsorption on graphane (GH) and fluorographene (GF).

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.

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