Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3from first principles

2011 ◽  
Vol 83 (2) ◽  
Author(s):  
P. Marton ◽  
C. Elsässer
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Defect ◽  
Defect Complex

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

Identification of the oxygen-vacancy defect containing a single hydrogen atom in crystalline silicon

2000 ◽  
Vol 61 (7) ◽  
pp. 4659-4666 ◽  
Author(s):  
P. Johannesen ◽  
B. Bech Nielsen ◽  
J. R. Byberg
Keyword(s):  
Hydrogen Atom ◽  
Oxygen Vacancy ◽  
Crystalline Silicon ◽  
Vacancy Defect

F-CENTER IMPACT ON PHOTOELECTROCHEMICAL PROPERTIES IN HEMATITE

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Oxygen Vacancy ◽  
Quantum Chemical ◽  
Vacancy Defect ◽  
Chemical Model ◽  
Photoelectrochemical Properties ◽  
Structural And Optical Properties ◽  
F Center ◽  
Quantum Chemical Model

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.

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.

Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

2011 ◽  
Vol 375 (5) ◽  
pp. 934-938 ◽  
Author(s):  
Li-Juan Chen ◽  
Yu-Jun Zhao ◽  
Jia-Yan Luo ◽  
Yong-Yao Xia
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
First Principles Study
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