Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases ofSrTiO3

2004 ◽  
Vol 69 (18) ◽  
Author(s):  
James P. Buban ◽  
Hakim Iddir ◽  
Serdar Öğüt
Keyword(s):  
Electronic Properties ◽  
Oxygen Vacancies ◽  
Structural And Electronic Properties

Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

2007 ◽  
Vol 996 ◽  
Author(s):  
Peter Broqvist ◽  
Alfredo Pasquarello
Keyword(s):  
Oxygen Vacancy ◽  
Optical Absorption ◽  
Total Energy ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Structural And Electronic Properties ◽  
Defect Levels ◽  
Hybrid Density Functional

AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

Effect of A Site and Oxygen Vacancies on the Structural and Electronic Properties of Lead-Free KTa0.5Nb0.5O3 Crystal

2016 ◽  
Vol 45 (7) ◽  
pp. 3726-3733 ◽  
Author(s):  
Wenlong Yang ◽  
Li Wang ◽  
Jiaqi Lin ◽  
Xiaokang Li ◽  
Hanjiang Xiu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Oxygen Vacancies ◽  
Lead Free ◽  
Structural And Electronic Properties ◽  
A Site

Surface Structure and Electronic Properties of Lu3Al5O12

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1433
Author(s):  
Weian Guo ◽  
Benxue Jiang ◽  
Jiajie Zhu ◽  
Long Zhang
Keyword(s):  
Single Crystal ◽  
Electronic Properties ◽  
Oxygen Vacancies ◽  
High Efficiency ◽  
Surface Defects ◽  
Light Yield ◽  
Crystal Film ◽  
Structural And Electronic Properties ◽  
High Light Yield ◽  
Formation Energies

Lu3Al5O12 (LuAG) is a famous scintillator that has the advantages of high efficiency, high light yield, and fast decay after being doped with active ions. F centers (oxygen vacancies with two electrons) and antisite defects are the most important defects and can greatly affect the scintillation performance in the bulk materials. However, the surface defects that strongly affect the spectrum of a single crystal (SC) and single crystal film (SCF) and the effect on the electronic properties have not been investigated. In this context, we investigate the surface structural and electronic properties of Lu3Al5O12 using first-principles calculations. The Lu atoms are six-fold and seven-fold coordinated with the O atoms on the S1 and S2 surfaces. The surface oxygen vacancies and antisites have considerably lower formation energies than for the bulk. The oxygen vacancies in the bulk introduce the occupied states in the band gap. The surface electronic states are mainly located on the oxygen atoms and can be eliminated via oxygen vacancies.

Structural and electronic properties of ZnMgO/ZnO quantum wells

2005 ◽  
Vol 38 (4-6) ◽  
pp. 455-463 ◽  
Author(s):  
C. Morhain ◽  
X. Tang ◽  
M. Teisseire-Doninelli ◽  
B. Lo ◽  
M. Laügt ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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