scholarly journals Energetics and electronic structure of native point defects in antiferromagnetic CrN

2018 ◽  
Vol 98 (21) ◽  
Author(s):  
Tomas Rojas ◽  
Sergio E. Ulloa
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Native Point Defects

scholarly journals Simulations of Defect-Interface Interactions in GaN

2000 ◽  
Vol 5 (S1) ◽  
pp. 287-293
Author(s):  
J. A. Chisholm ◽  
P. D. Bristowe
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Point Defects ◽  
Potential Model ◽  
Pair Potential ◽  
Planar Defects ◽  
Native Defects ◽  
Native Point Defects ◽  
Bulk Gan ◽  
Image Position

We report on the interaction of native point defects with commonly observed planar defects in GaN. Using a pair potential model we find a positive binding energy for all native defects to the three boundary structures investigated indicating a preference for native defects to form in these interfaces. The binding energy is highest for the Ga interstitial and lowest for vacancies. Interstitials, which are not thought to occur in significant concentrations in bulk GaN, should form in the (11 0) IDB and the (10 0) SMB and consequently alter the electronic structure of these boundaries.

scholarly journals Electronic structure of N-doped graphene with native point defects

2013 ◽  
Vol 87 (16) ◽  
Author(s):  
Zhufeng Hou ◽  
Xianlong Wang ◽  
Takashi Ikeda ◽  
Kiyoyuki Terakura ◽  
Masaharu Oshima ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Native Point Defects ◽  
Doped Graphene

scholarly journals Energetics and electronic structure of native point defects in α-Ga2O3

2019 ◽  
Vol 12 (9) ◽  
pp. 091001 ◽  
Author(s):  
Takuma Kobayashi ◽  
Tomoya Gake ◽  
Yu Kumagai ◽  
Fumiyasu Oba ◽  
Yu-ichiro Matsushita
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Native Point Defects

Simulations of Defect-Interface Interactions in GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
J. A. Chisholm ◽  
P. D. Bristowe
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Point Defects ◽  
Potential Model ◽  
Pair Potential ◽  
Planar Defects ◽  
Native Defects ◽  
Native Point Defects ◽  
Bulk Gan

AbstractWe report on the interaction of native point defects with commonly observed planar defects in GaN. Using a pair potential model we find a positive binding energy for all native defects to the three boundary structures investigated indicating a preference for native defects to form in these interfaces. The binding energy is highest for the Ga interstitial and lowest for vacancies. Interstitials, which are not thought to occur in significant concentrations in bulk GaN, should form in the (11 20) IDB and the (10 10) SMB and consequently alter the electronic structure of these boundaries.

Blue Phosphorene Nanosheets with Point Defects: Electronic Structure and Hydrogen Storage Capability

2021 ◽  
pp. 149363
Author(s):  
Daughty John ◽  
Bijoy Nharangatt ◽  
Srihari Madhav Kastaur ◽  
Raghu Chatanathodi
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
Point Defects ◽  
Blue Phosphorene

Stability and mobility of native point defects in AlH3

2011 ◽  
Vol 509 ◽  
pp. S658-S661 ◽  
Author(s):  
Lars Ismer ◽  
Anderson Janotti ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
Native Point Defects

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.

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