Formation energies and swelling of uranium dioxide by point defects

2012 ◽  
Vol 376 (17) ◽  
pp. 1499-1505 ◽  
Author(s):  
Li Ma ◽  
Asok K. Ray
Keyword(s):  
Point Defects ◽  
Uranium Dioxide ◽  
Formation Energies

Hg1-xCdxTe: Defect Structure Overview

1990 ◽  
Vol 216 ◽  
Author(s):  
M.A. Berding ◽  
A. Sher ◽  
A.-B. Chen
Keyword(s):  
Point Defects ◽  
Defect Structure ◽  
Defect Formation ◽  
Activation Energies ◽  
Mass Action ◽  
Native Defect ◽  
Native Point Defects ◽  
Vacancy Migration ◽  
Formation Energies ◽  
Diffusion Activation

ABSTRACTNative point defects play an important role in HgCdTe. Here we discuss some of the relevant mass action equations, and use recently calculated defect formation energies to discuss relative defect concentrations. In agreement with experiment, the Hg vacancy is found to be the dominant native defect to accommodate excess tellurium. Preliminary estimates find the Hg antisite and the Hg interstitial to be of comparable densities. Our calculated defect formation energies are also consistent with measured diffusion activation energies, assuming the interstitial and vacancy migration energies are small.

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

2009 ◽  
Vol 384 (1) ◽  
pp. 61-69 ◽  
Author(s):  
Pankaj Nerikar ◽  
Taku Watanabe ◽  
James S. Tulenko ◽  
Simon R. Phillpot ◽  
Susan B. Sinnott
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Uranium Dioxide ◽  
Electronic Structure Calculations ◽  
Intrinsic Point Defects ◽  
Structure Calculations

scholarly journals New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

2012 ◽  
Vol 108 (6) ◽  
Author(s):  
R. Ramprasad ◽  
H. Zhu ◽  
Patrick Rinke ◽  
Matthias Scheffler
Keyword(s):  
Point Defects ◽  
Energy Levels ◽  
New Perspective ◽  
Formation Energies

STRUCTURAL AND ELECTRONIC PROPERTIES OF c-BN(110) SURFACE AND SURFACE POINT DEFECTS

2006 ◽  
Vol 17 (06) ◽  
pp. 795-803 ◽  
Author(s):  
HATICE KÖKTEN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Point Defects ◽  
Cubic Boron Nitride ◽  
Vacancy Formation ◽  
Surface Point ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Structure Surface ◽  
Surface Vacancy ◽  
First Time ◽  
Formation Energies

The surface structure, surface energy, and surface vacancy formation energy for B and N vacancy of the cubic boron nitride (c-BN)(110) surface have been investigated by performing Hartree-Fock and DFT calculations. Results are compared with available literature values. The vacancy formation energies [unrelaxed [Formula: see text] and relaxed (Ef)] are reported for the first time for c-BN(110).

Transformation of electron density distribution induced by the cation point defects in uranium dioxide

2020 ◽  
Vol 325 (1) ◽  
pp. 253-262
Author(s):  
Mikhail V. Ryzhkov ◽  
Maxim A. Kovalenko ◽  
Anatolii Ya Kupryazhkin ◽  
Sanjeev K. Gupta
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Point Defects ◽  
Uranium Dioxide ◽  
Electron Density Distribution

Point-defects in magnesium sulfide

1994 ◽  
Vol 9 (1) ◽  
pp. 132-134
Author(s):  
Upendra Puntambekar ◽  
Sunder Veliah ◽  
Ravindra Pandey
Keyword(s):  
Optical Absorption ◽  
Shell Model ◽  
Point Defects ◽  
Formation Energy ◽  
Vacancy Mechanism ◽  
Migration Energy ◽  
Absorption Energy ◽  
Defect Energies ◽  
Formation Energies ◽  
Magnesium Sulfide

The results of a study of point defects in MgS are presented. First we obtain empirical interionic potentials in the framework of a shell model and then calculate defect energies using the HADES and ICECAP simulation procedures. The calculated Schottky formation energy is 10.9 eV in comparison to the cation and anion Frenkel formation energies of 11.9 and 25.1 eV, respectively. The migration energy by the vacancy mechanism of the Mg2+ and S2− ions is predicted to be 2.5 and 3.4 eV, respectively. One-electron ICECAP calculations yield the optical absorption energy of 3.1 eV for the F+ center in MgS.

scholarly journals First-Principles Calculation of Point Defects in Uranium Dioxide

2006 ◽  
Vol 47 (11) ◽  
pp. 2651-2657 ◽  
Author(s):  
Misako Iwasawa ◽  
Ying Chen ◽  
Yasunori Kaneta ◽  
Toshiharu Ohnuma ◽  
Hua-Yun Geng ◽  
...  
Keyword(s):  
Point Defects ◽  
Uranium Dioxide ◽  
First Principles ◽  
First Principles Calculation

The calculation of the formation energies of point defects

1984 ◽  
Vol 31-32 ◽  
pp. 163-165 ◽  
Author(s):  
W.A. Runciman ◽  
B. Srinivasan ◽  
D.D. Richardson
Keyword(s):  
Point Defects ◽  
Formation Energies
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