Density functional theory calculations for estimation of gettering sites of C, H, intrinsic point defects and related complexes in Si wafers

2016 ◽  
Vol 44 ◽  
pp. 13-17 ◽  
Author(s):  
Sho Shirasawa ◽  
Koji Sueoka ◽  
Tadashi Yamaguchi ◽  
Kazuyoshi Maekawa
Keyword(s):  
Density Functional Theory ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Intrinsic Point Defects

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

Defect-induced semiconductor to metal transition in graphene monoxide

2014 ◽  
Vol 16 (26) ◽  
pp. 13477-13482 ◽  
Author(s):  
Jungwook Woo ◽  
Kyung-Han Yun ◽  
Sung Beom Cho ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

This study investigates the influence of point defects on the geometric and electronic structure of graphene monoxide (GMO) via density functional theory calculations.

scholarly journals Ferromagnetism in CdOX (X=Mn and N) with and without intrinsic point defects: A density functional theory

2013 ◽  
Vol 3 ◽  
pp. 205-208 ◽  
Author(s):  
Z. Nabi ◽  
S. Amari ◽  
S. Méçabih ◽  
A. Zaoui ◽  
B. Abbar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Point Defects ◽  
Density Functional ◽  
Functional Theory ◽  
Intrinsic Point Defects
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