Consequences on the electronic structure and hyperfine of iridium–iron alloys when transformed into substituted iron iridium nitrides

2014 ◽  
Vol 29 (8) ◽  
pp. 959-974 ◽  
Author(s):  
A.V. dos Santos
Keyword(s):  
Electronic Structure ◽  
Iron Alloys ◽  
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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

scholarly journals Electronic Structure and Solid Solution Softening in Iron Alloys

2011 ◽  
Vol 52 (6) ◽  
pp. 1324-1326 ◽  
Author(s):  
Yasumasa Chino ◽  
Takamichi Ueda ◽  
Motohisa Kado ◽  
Mamoru Mabuchi
Keyword(s):  
Solid Solution ◽  
Electronic Structure ◽  
Iron Alloys ◽  
Solid Solution Softening

The electronic structure of nickel-iron alloys

1982 ◽  
Vol 12 (6) ◽  
pp. 1203-1207 ◽  
Author(s):  
S R Allan ◽  
D M Edwards
Keyword(s):  
Electronic Structure ◽  
Iron Alloys ◽  
Nickel Iron

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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