Brillouin zone treatment in total energy calculations of Peierls distorted chains

1987 ◽  
Vol 32 (S21) ◽  
pp. 131-136 ◽  
Author(s):  
J. W. Mintmire ◽  
C. T. White
Keyword(s):  
Total Energy ◽  
Brillouin Zone ◽  
Energy Calculations

scholarly journals Total-energy calculations of solid H, Li, Na, K, Rb, and Cs

1990 ◽  
Vol 42 (18) ◽  
pp. 11637-11643 ◽  
Author(s):  
M. Sigalas ◽  
N. C. Bacalis ◽  
D. A. Papaconstantopoulos ◽  
M. J. Mehl ◽  
A. C. Switendick
Keyword(s):  
Total Energy ◽  
Energy Calculations

scholarly journals Density-functional Based Tight-binding Calculations on Thiophene Polymorphism

VLSI Design ◽  
2001 ◽  
Vol 13 (1-4) ◽  
pp. 393-397
Author(s):  
J. Widany ◽  
G. Daminelli ◽  
A. Di Carlo ◽  
P. Lugli
Keyword(s):  
Total Energy ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Methyl Groups ◽  
Direct Function ◽  
Energy Calculations ◽  
Polymorphic Modifications

Total energy calculations based on a density-functional tight-binding scheme have been performed on polymorphic modifications of various thiophene crystals. The investigated structures include sulphanyl-substituted quater-thiophene and methyl-substituted sexithiophene, in the monoclinic and triclinic modifications. Attention has been focused on the intermolecular interaction between the molecular units. Despite the similarities in the backbone geometries, the strength and nature of intermolecular interaction differs largely in the various polymorphs. Sulphur atoms belonging to the thiophene rings are strongly involved in the interaction. Sulphanyl substituents play an important role, while methyl groups do not contribute. The strength of intermolecular interaction is not a direct function of atom distance.

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

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