scholarly journals The study of the behavior of Al impurity in ZnO lattice by a fullerene like model

2021 ◽  
Vol 22 (2) ◽  
pp. 204-208
Author(s):  
L.I. Ovsiannikova ◽  
G.V. Lashkarev ◽  
V.V. Kartuzov ◽  
D.V. Myroniuk ◽  
M.V. Dranchuk ◽  
...  
Keyword(s):  
Ionization Energy ◽  
Formation Energy ◽  
Defect Formation ◽  
Lattice Packing ◽  
Intrinsic Defect ◽  
Defect Formation Energy ◽  
Oxygen Interstitial ◽  
Packing Defects ◽  
Formation Energies ◽  
Zn Vacancy

The fullerene like Zn32Al4O36 clusters were investigated and the oxygen interstitial Oi acceptor intrinsic defect formation energy as well as Al ionization energy were calculated. The effect of lattice packing defects on the electroactivity of Al impurity was investigated. Analysis of the defects formation energies shows the smaller formation energy of interstitial Oi in a comparison with a formation of Zn vacancy. This allows us to formulate recommendations of technological conditions for films deposition, with improved electroactivity of Al donor.

Tuning magnetism by biaxial strain in native ZnO

2015 ◽  
Vol 17 (25) ◽  
pp. 16536-16544 ◽  
Author(s):  
Chengxiao Peng ◽  
Yuanxu Wang ◽  
Zhenxiang Cheng ◽  
Guangbiao Zhang ◽  
Chao Wang ◽  
...  
Keyword(s):  
Formation Energy ◽  
Defect Formation ◽  
Biaxial Strain ◽  
Defect Formation Energy

Strain conditions have little effect on the defect formation energy of Zn and O vacancies in ZnO, but they do affect the magnetism significantly.

Defect formation energy for charge states and electrophysical properties of CdMnTe

2015 ◽  
Author(s):  
M. A. Mehrabova ◽  
H. R. Nuriyev ◽  
H. S. Orujov ◽  
A. M. Nazarov ◽  
R. M. Sadigov ◽  
...  
Keyword(s):  
Formation Energy ◽  
Defect Formation ◽  
Electrophysical Properties ◽  
Defect Formation Energy ◽  
Charge States

Calculation of Defect Formation Energy from the Thermal Expansion Data for Lead Fluoride

1994 ◽  
Vol 369 ◽  
Author(s):  
Brenda J. Schuler ◽  
T. S. Aurora ◽  
D. O. Pederson ◽  
S. M. Day
Keyword(s):  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Formation Energy ◽  
Defect Formation ◽  
Coefficient Of Thermal Expansion ◽  
Linear Thermal Expansion ◽  
Lead Fluoride ◽  
Defect Formation Energy ◽  
Thermal Expansion Data

AbstractLead fluoride is a superionic conductor with the fluorite structure. Results of the measurement of linear thermal expansion of lead fluoride (reported earlier in literature) showed a large increase in the thermal expansion coefficient near 700 K where the ionic conductivity has been shown to exhibit a sharp increase. It is believed that thermally-generated defects in a crystal lattice affect the thermal expansion coefficient. This idea was applied in the present analysis to calculate the defect formation energy (Ef) by using the literature values of the coefficient of thermal expansion. It was assumed that the thermal expansion in excess of that produced due to the lattice anharmonicity (δ∝) is proportional to the concentration of defects (n). With this assumption, one may write: δ∝ = c nº exp(-Ef/kT), where c is a constant. For lead fluoride, a plot of ln(δ∝) versus (l/T) yielded Ef = 0.56 eV which is lower than the literature values. The assumptions in this analysis and the discrepancy in the result are discussed.

Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations

2015 ◽  
Vol 119 (17) ◽  
pp. 9117-9124 ◽  
Author(s):  
Hiromasa Shiiba ◽  
Nobuyuki Zettsu ◽  
Masanobu Nakayama ◽  
Shuji Oishi ◽  
Katsuya Teshima
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Formation Energy ◽  
Defect Formation ◽  
Defect Formation Energy ◽  
Ab Initio Dft

Defect formation energy in pyrochlore: the effect of crystal size

2014 ◽  
Vol 1 (3) ◽  
pp. 035501 ◽  
Author(s):  
Jianwei Wang ◽  
Rodney C Ewing ◽  
Udo Becker
Keyword(s):  
Formation Energy ◽  
Crystal Size ◽  
Defect Formation ◽  
Defect Formation Energy
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