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.

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.

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

Giant contribution of the ligand states to the magnetic properties of the Cr2Ge2Te6 monolayer

2019 ◽  
Vol 21 (18) ◽  
pp. 9597-9604 ◽  
Author(s):  
Kangying Wang ◽  
Sergey Nikolaev ◽  
Wei Ren ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Molecular Level ◽  
Ferromagnetic Material ◽  
Electronic Structure Calculations ◽  
Two Dimensional ◽  
Structure Calculations

The magnetic properties of Cr2Ge2Te6, an important two-dimensional ferromagnetic material, are investigated at the molecular level by constructing and solving realistic models extracted from first-principles electronic structure calculations.

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