Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

1999 ◽  
Vol 110 (16) ◽  
pp. 7677-7688 ◽  
Author(s):  
Niranjan Govind ◽  
Yan Alexander Wang ◽  
Emily A. Carter
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Correlated Systems ◽  
Explicitly Correlated ◽  
Structure Calculations

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

scholarly journals First principles methods using CASTEP

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Stewart J. Clark ◽  
Matthew D. Segall ◽  
Chris J. Pickard ◽  
Phil J. Hasnip ◽  
Matt I. J. Probert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Future Development ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Development Plans ◽  
Near Future ◽  
Structure Calculations

AbstractThe CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

Charge-ordered insulating state ofFe3O4from first-principles electronic structure calculations

1996 ◽  
Vol 54 (7) ◽  
pp. 4387-4390 ◽  
Author(s):  
V. I. Anisimov ◽  
I. S. Elfimov ◽  
N. Hamada ◽  
K. Terakura
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Structure Calculations
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