Ab-initio Simulation of Formation and Diffusion Energies of Intrinsic Point Defects in Ge

2019 ◽  
Vol 16 (10) ◽  
pp. 659-667
Author(s):  
Piotr Spiewak ◽  
Jan Vanhellemont ◽  
Koji Sueoka ◽  
Krzysztof Kurzydlowski ◽  
Igor Romandic
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Simulation ◽  
Intrinsic Point Defects ◽  
And Diffusion

The Nature and Diffusion of Intrinsic Point Defects in SiC

2002 ◽  
Vol 389-393 ◽  
pp. 471-476 ◽  
Author(s):  
M. Bockstedte ◽  
Matthias Heid ◽  
Alexander Mattausch ◽  
Oleg Pankratov
Keyword(s):  
Point Defects ◽  
Intrinsic Point Defects ◽  
And Diffusion

Intrinsic point defects in ternary MgCaSi: Ab initio investigation

2017 ◽  
Vol 32 (19) ◽  
pp. 3723-3731 ◽  
Author(s):  
Ya-Ping Wang ◽  
Yan Yang ◽  
Xiao-Jing Yao ◽  
Hai-Chen Wang ◽  
Bi-Yu Tang
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Intrinsic Point Defects ◽  
Image Position

Abstract

Ab initio Simulation of Vacancy Processes in Ni3Al

1998 ◽  
Vol 552 ◽  
Author(s):  
H. Schweiger ◽  
E. Moroni ◽  
W. Wolf ◽  
W. Püischl ◽  
W. Pfeiler ◽  
...  
Keyword(s):  
Activation Energy ◽  
Ab Initio ◽  
Point Defects ◽  
Nearest Neighbor ◽  
Defect Formation ◽  
Temperature Dependent ◽  
Ab Initio Simulation ◽  
Jump Model ◽  
Migration Barriers ◽  
Formation Energies

ABSTRACTProperties of point defects such as antisites and vacancies in Ni3A1 are studied by means of ab initio calculations for supercells. Temperature dependent quantitities such as defect formation energies are derived by means of a grandcanonical ensemble. Stimulated by experiments of residual resistivities suggesting an outstandingly large activation energy of 4.6 eV due to Al vacancies, several models for point like defects are treated in combination with calculated migration barriers for nearest neighbor jumps and also the six-jump model.

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