Electronic structure of BxGa1−xAs alloys using hybrid functionals

2019 ◽  
Vol 126 (9) ◽  
pp. 095703 ◽  
Author(s):  
Istvan Gulyas ◽  
Robert Kudrawiec ◽  
Mark A. Wistey
Keyword(s):  
Electronic Structure ◽  
Hybrid Functionals

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

2006 ◽  
Vol 73 (3) ◽  
Author(s):  
Ricardo Grau-Crespo ◽  
Furio Corà ◽  
Alexey A. Sokol ◽  
Nora H. de Leeuw ◽  
C. Richard A. Catlow
Keyword(s):  
Electronic Structure ◽  
Magnetic Coupling ◽  
Dft Study ◽  
Hybrid Functionals

Hybrid functionals and electronic structure of high-pressure phase of CdO

2010 ◽  
Vol 248 (5) ◽  
pp. 1248-1252 ◽  
Author(s):  
K. B. Joshi ◽  
U. Paliwal ◽  
B. K. Sharma
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
High Pressure Phase ◽  
Hybrid Functionals ◽  
Pressure Phase

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

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