Defect Structure and Dynamics in Silicon

1985 ◽  
Vol 63 ◽  
Author(s):  
S. T. Pantelides ◽  
R. Car ◽  
P. J. Kelly ◽  
A. Oshiyama
Keyword(s):  
High Temperature ◽  
Defect Structure ◽  
Lattice Defects ◽  
Diffusion Data ◽  
Structure And Dynamics ◽  
Temperature Diffusion ◽  
Equilibrium Configurations ◽  
And Migration ◽  
Formation Energies

ABSTRACTThis paper gives a brief account of recent calculations of equilibrium configurations, formation energies, and migration energies of intrinsic lattice defects (vacancies, self-interstitials) and complexes of dopant impurities (phosphorus, aluminum) with these defects. The results have been used to provide a comprehensive interpretation of low- and high-temperature diffusion data.

The formation and migration of non-equivalent oxygen vacancies in PrBaCo2−xMxO6−δ, where M = Fe, Co, Ni and Cu

2021 ◽  
Vol 23 (3) ◽  
pp. 2313-2319
Author(s):  
V. P. Zhukov ◽  
E. V. Chulkov ◽  
B. V. Politov ◽  
A. Yu. Suntsov ◽  
V. L. Kozhevnikov
Keyword(s):  
High Temperature ◽  
Ab Initio ◽  
Thermodynamic Functions ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
And Migration ◽  
Formation Energies

The ab initio calculated defect formation energies are used for assessment of high-temperature thermodynamic functions that govern the appearance of oxygen vacancies in PrBaCo2−xMxO6−δ.

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.

A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

2021 ◽  
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Defect Chemistry ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Migration Barriers ◽  
Hubbard U ◽  
And Migration ◽  
Formation Energies

This paper studies comprehensively the defect chemistry and cation diffusion in α-Fe2O3. Defect formation energies and migration barriers are calculated using density functional theory with a theoretically calibrated Hubbard U...

Investigating the mechanism of phase transformations and migration in olivine at high temperature

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 26645-26652 ◽  
Author(s):  
R. Michel ◽  
M. R. Ammar ◽  
E. Véron ◽  
P. Simon ◽  
J. Poirier
Keyword(s):  
High Temperature ◽  
Phase Transformations ◽  
And Migration

A framework is presented to define the formation and migration mechanisms of oxides in olivine during their phase transformations at high temperature.

High-temperature diffusion behavior of ZrC in C matrix and its promotion on graphitization

2016 ◽  
Vol 26 (8) ◽  
pp. 2257-2262 ◽  
Author(s):  
Zhong-wei ZHANG ◽  
Qiang ZHEN ◽  
Feng ZHENG ◽  
Fei LU ◽  
Ce-wen NAN ◽  
...  
Keyword(s):  
High Temperature ◽  
Diffusion Behavior ◽  
Temperature Diffusion

Electrical Properties of Silicon Doped with Manganese via High-Temperature Diffusion

2021 ◽  
Vol 57 (7) ◽  
pp. 655-662
Author(s):  
M. K. Bakhadirkhanov ◽  
Kh. M. Iliev ◽  
M. O. Tursunov ◽  
S. B. Isamov ◽  
S. V. Koveshnikov ◽  
...  
Keyword(s):  
High Temperature ◽  
Electrical Properties ◽  
Temperature Diffusion ◽  
Silicon Doped
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