Influence of Ti on the dissolution and migration of He in ZrCo based on first principles investigation

2019 ◽  
Vol 21 (27) ◽  
pp. 14692-14700 ◽  
Author(s):  
Qingqing Wang ◽  
Xianggang Kong ◽  
Huilei Han ◽  
Ge Sang ◽  
Guanghui Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Functional Theory ◽  
System P ◽  
And Migration

We have performed state-of-the-art ab initio calculations based on density functional theory to study the effect of Ti on helium dissolution and migration in a dilute Ti-doped ZrCo system.

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...

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83668-83672 ◽  
Author(s):  
Yasunori Matsui ◽  
Kosuke Usui ◽  
Hiroshi Ikeda ◽  
Stephan Irle
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theoretical Investigations

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods.

In search of non-conventional surface oxidic motifs of Cu on Au(111)

2016 ◽  
Vol 18 (10) ◽  
pp. 7349-7358 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Kisung Kang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Atomic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
System P ◽  
Surface Energetics

Using first-principles density-functional theory calculations, we systematically examine and analyze the detailed atomic structure and surface energetics of various oxidic motifs of Cu on Au(111), in search of new non-conventional, non-hexagonal surface oxidic structures in this system.

First Principles Study of Ideal Composites Reinforced by Coherent Nano-Fibres

2011 ◽  
Vol 465 ◽  
pp. 73-76 ◽  
Author(s):  
Miroslav Černý ◽  
Jaroslav Pokluda
Keyword(s):  
Density Functional Theory ◽  
Tensile Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Elastic Moduli ◽  
Atomic Concentration ◽  
Functional Theory ◽  
Pseudopotential Approach

Ab initio calculations of elastic moduli and theoretical tensile strength of composite lamina having continuous nano-fibre reinforcements are performed using pseudopotential approach within density functional theory. Results for molybdenum or tungsten nano-fibres in vanadium or niobium matrices, presented as case studies, reveal that the theoretical strength approaches the value corresponding to the strength of the reinforcement already at about 60-80% atomic concentration of reinforcing fibres in the composite.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

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