Probing bonding and electronic structure at atomic resolution with spectroscopic imaging

MRS Bulletin ◽  
2012 ◽  
Vol 37 (1) ◽  
pp. 21-28 ◽  
Author(s):  
Gianluigi A. Botton
Keyword(s):  
Electronic Structure ◽  
Spectroscopic Imaging ◽  
Atomic Resolution ◽  
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Abstract

Doping of active electrode materials for electrochemical batteries: an electronic structure perspective

2017 ◽  
Vol 7 (3) ◽  
pp. 523-540 ◽  
Author(s):  
Johann Lüder ◽  
Fleur Legrain ◽  
Yingqian Chen ◽  
Sergei Manzhos
Keyword(s):  
Electronic Structure ◽  
Electrode Materials ◽  
Active Electrode ◽  
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Abstract

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 ◽  
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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 Graphene electronic structure in charge density waves

2017 ◽  
Vol 32 (18) ◽  
pp. 3494-3506
Author(s):  
John M. Vail ◽  
Oscar J. Hernandez ◽  
Mingsu Si ◽  
Zhoufei Wang
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Charge Density Waves ◽  
Density Waves ◽  
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Abstract

scholarly journals Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria

2019 ◽  
Vol 34 (19) ◽  
pp. 3296-3304 ◽  
Author(s):  
Axel van de Walle ◽  
Julian E.C. Sabisch ◽  
Andrew M. Minor ◽  
Mark Asta
Keyword(s):  
Electronic Structure ◽  
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Abstract

A dislocation core in titanium dioxide and its electronic structure

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18506-18510 ◽  
Author(s):  
Rong Sun ◽  
Zhongchang Wang ◽  
Naoya Shibata ◽  
Yuichi Ikuhara
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Electric Conductivity ◽  
Dislocation Core ◽  
Core Structure ◽  
Atomic Resolution ◽  
The Core ◽  
Resolution Imaging

We provide a direct atomic-resolution imaging of the core structure of a dislocation in technologically important TiO2 and predict that every individual impurity-free dislocation exhibits electric conductivity in an otherwise insulating TiO2.

scholarly journals Density functional theory investigation of the electronic structure and defect chemistry of Sr1−xKxFeO3

2016 ◽  
Vol 6 (3) ◽  
pp. 145-150 ◽  
Author(s):  
Andrew M. Ritzmann ◽  
Johannes M. Dieterich ◽  
Emily A. Carter
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Defect Chemistry ◽  
Functional Theory ◽  
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Abstract

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