Band-structure calculations of BN by the self-consistent variational cellular method

1990 ◽  
Vol 41 (3) ◽  
pp. 1691-1694 ◽  
Author(s):  
E. K. Takahashi ◽  
A. T. Lino ◽  
A. C. Ferraz ◽  
J. R. Leite
Keyword(s):  
Band Structure ◽  
The Self ◽  
Band Structure Calculations ◽  
Self Consistent ◽  
Cellular Method ◽  
Structure Calculations

Defects and Magnetic Properties: The Cr/Fe(001) Interfaces

1995 ◽  
Vol 384 ◽  
Author(s):  
D. Stoeffler ◽  
A. Vega ◽  
H. Dreyssé ◽  
C. Demangeat
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Large Reduction ◽  
Band Structure Calculations ◽  
Self Consistent ◽  
Structure Calculations ◽  
Interfacial Atom

ABSTRACTWe report self-consistent band-structure calculations for the magnetism of Cr overlayers adsorbed on Fe(001) in order to study the role played by imperfect Fe-Cr interfaces, at the microscopic and macroscopic scales, on the total magnetisation. The surprisingly large reduction of the total magnetisation (≈ - 5 μB/interfacial atom) recently observed in Cr/Fe(001) through in situ magnetometer measurements is shown to be reproduced only when an interchange of one Cr and Fe monolayer at the interface after deposition of the second Cr monolayer occurs.

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