Ab initio calculations on oxygen vacancy defects in strained amorphous silica

2020 ◽  
Vol 29 (4) ◽  
pp. 047103
Author(s):  
Bao-Hua Zhou ◽  
Fu-Jie Zhang ◽  
Xiao Liu ◽  
Yu Song ◽  
Xu Zuo
Keyword(s):  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Vacancy Defects

Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

2014 ◽  
Vol 118 (7) ◽  
pp. 3644-3650 ◽  
Author(s):  
V. V. Atuchin ◽  
V. V. Kaichev ◽  
I. V. Korolkov ◽  
A. A. Saraev ◽  
I. B. Troitskaia ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment

Ab initio calculations for the H-decorated neutral and charged oxygen vacancy in erbium oxide

2019 ◽  
Vol 144 ◽  
pp. 188-192
Author(s):  
Wei Mao ◽  
Liang Zhang ◽  
Markus Wilde ◽  
Shohei Ogura ◽  
Takumi Chikada ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Erbium Oxide

Conductive Path Along Aggregated O–O Bonds and Its Disruption as Oxygen Vacancy: Ab Initio Calculations

2017 ◽  
Vol 14 (9) ◽  
pp. 4377-4383
Author(s):  
Jianfeng Yang ◽  
Wenshi Li ◽  
Lei Li ◽  
Canyan Zhu ◽  
Ling-Feng Mao
Keyword(s):  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conductive Path

scholarly journals Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations

2013 ◽  
Vol 109 ◽  
pp. 68-71 ◽  
Author(s):  
Al-Moatasem El-Sayed ◽  
Matthew B. Watkins ◽  
Alexander L. Shluger ◽  
Valeri V. Afanas’ev
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Electron Trapping ◽  
Trapping Sites

Electronic structure of δ-Ta2O5 with oxygen vacancy: ab initio calculations and comparison with experiment

2011 ◽  
Vol 110 (2) ◽  
pp. 024115 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Timofey V. Perevalov ◽  
Vladimir S. Aliev ◽  
Vladimir A. Gritsenko ◽  
Vasily V. Kaichev
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment

Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia

2008 ◽  
Vol 607 ◽  
pp. 125-127 ◽  
Author(s):  
Oksana Melikhova ◽  
Jan Kuriplach ◽  
Jakub Čížek ◽  
Ivan Procházka ◽  
Gerhard Brauer
Keyword(s):  
Binding Energy ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Positron Lifetime ◽  
Theoretical Study ◽  
Yttria Stabilized Zirconia ◽  
Pseudopotential Method ◽  
Stabilized Zirconia ◽  
Self Consistent

In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy – yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

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