scholarly journals Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 1464-1477
Author(s):  
Parthapratim Biswas ◽  
Durga Paudel ◽  
Raymond Atta-Fynn ◽  
Stephen R. Elliott
Keyword(s):  
Ab Initio ◽  
Amorphous Silicon ◽  
First Principles ◽  
First Principles Study

The paper presents an ab initio study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon.

scholarly journals Ab initio design of light absorption through silver atomic cluster decoration of TiO2

2018 ◽  
Vol 20 (28) ◽  
pp. 19110-19119 ◽  
Author(s):  
María Pilar de Lara-Castells ◽  
Carlos Cabrillo ◽  
David A. Micha ◽  
Alexander O. Mitrushchenkov ◽  
Tijo Vazhappilly
Keyword(s):  
Ab Initio ◽  
Light Absorption ◽  
First Principles ◽  
Near Infrared ◽  
Silver Clusters ◽  
Atomic Cluster ◽  
Absorption Bands ◽  
First Principles Study

This first-principles study reveals how stable subnanometer silver clusters on a TiO2(110) surface lead to the onset of absorption bands in the near-infrared and visible regions.

scholarly journals First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4697-4703 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Stability ◽  
First Principles ◽  
Variable Composition ◽  
Crystalline Phases ◽  
First Principles Study ◽  
N Compounds

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds.

First-principles study of graphenylene/MoX2 (X=S, Te,Se) van der Waals heterostructures

2021 ◽  
Author(s):  
Ruslan M Meftakhutdinov ◽  
Renat Timergalievich Sibatov ◽  
Dmitry A Evseev ◽  
Aleksey Kochaev
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

New van der Waals (vdW) heterostructures obtained by stacking monolayers of recently synthesized graphenylene (Gr) and two-dimensional 1H-MoX$_{2}$ (X=S, Te, Se) are proposed and analyzed using ab initio calculations. These...

First Principles Study of Boron in Amorphous Silicon

2008 ◽  
Vol 1070 ◽  
Author(s):  
Iván Santos ◽  
Wolfgang Windl ◽  
Lourdes Pelaz ◽  
Luis Alberto Marqués
Keyword(s):  
Fermi Level ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Boron Atom ◽  
Simulation Study ◽  
First Principles ◽  
Formation Energy ◽  
Chemical Potential ◽  
Md Simulations ◽  
Interstitial Space

ABSTRACTWe have carried out an ab initio simulation study of boron in amorphous silicon. In order to understand the possible structural environments of B atoms, we have studied substitutional-like (replacing one Si atom in the amorphous cell by a B atom) and interstitial-like (adding a B atom into an interstitial space) initial configurations. We have evaluated the Fermi-level dependent formation energy of the neutral and charged (±1) configurations and the chemical potential for the neutral ones. For the interstitial-like boron atom, we have find an averaged formation energy of 1.5 eV. For the substitutional case, we have found a dependence of the chemical potential on the distance to Si neighbors, which does not appear for the interstitial ones. From MD simulations, we could observe a diffusion event for an interstitial-like boron atom with a migration barrier of 0.6 eV.

scholarly journals Compressive behavior and electronic properties of ammonia ice: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26579-26587
Author(s):  
Xueke Yu ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrostatic Compression ◽  
Compressive Behavior ◽  
First Principles Study

We performed systematic ab initio calculations to explore the structures and electronic properties of ammonia ice by hydrostatic compression.

Strong selective oxidization on two-dimensional GaN: a first principles study

2019 ◽  
Vol 21 (11) ◽  
pp. 6224-6228 ◽  
Author(s):  
Jiabo Chen ◽  
Jiaduo Zhu ◽  
Jing Ning ◽  
Xiaoling Duan ◽  
Dong Wang ◽  
...  
Keyword(s):  
Gallium Nitride ◽  
Ab Initio ◽  
First Principles ◽  
Chemical Oxidation ◽  
Two Dimensional ◽  
First Principles Study

Ab initio calculations were performed to investigate the chemical oxidation of two-dimensional (2D) gallium nitride (GaN).

Amorphous silicon triboride: A first principles study

2020 ◽  
Vol 536 ◽  
pp. 119995
Author(s):  
Ayşegül Özlem Çetin Karacaoğlan ◽  
Murat Durandurdu
Keyword(s):  
Amorphous Silicon ◽  
First Principles ◽  
First Principles Study

scholarly journals Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

2011 ◽  
Vol 50 (16) ◽  
pp. 7460-7477 ◽  
Author(s):  
Mihail Atanasov ◽  
Dmitry Ganyushin ◽  
Dimitrios A. Pantazis ◽  
Kantharuban Sivalingam ◽  
Frank Neese
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
First Principles ◽  
First Principles Study
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