Model potential based on tight-binding total-energy calculations for transition-metal systems

1995 ◽  
Vol 52 (15) ◽  
pp. 11509-11516 ◽  
Author(s):  
Javier Guevara ◽  
Ana Maria Llois ◽  
Mariana Weissmann
Keyword(s):  
Transition Metal ◽  
Total Energy ◽  
Tight Binding ◽  
Model Potential ◽  
Energy Calculations

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

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.

THE BAND-GAP AND TRUE BAND-GAP IN NOMINALLY METALLIC CARBON NANOTUBES: THE TIGHT-BINDING STUDY ON CORRUGATION EFFECT

2014 ◽  
Vol 28 (08) ◽  
pp. 1450018
Author(s):  
HONGXIA LU ◽  
JIANBAO WU ◽  
JIZHEN WANG ◽  
SHAOCONG SHI ◽  
WEIYI ZHANG
Keyword(s):  
Carbon Nanotubes ◽  
Total Energy ◽  
Band Gap ◽  
Tight Binding ◽  
Small Radius ◽  
Single Wall Carbon Nanotubes ◽  
Curvature Effect ◽  
Tight Binding Approximation ◽  
Energy Calculations ◽  
Small Band

In this paper, the band-gap and true band-gap are analyzed for the corrugated structures of various types of single wall carbon nanotubes (SWCNTs) within the tight binding approximation. We show that corrugation, combined with curvature effect, yields naturally the true small band-gap in all SWCNTs with small radius. The more stable corrugated structures of SWCNTs are backed by the abinitio total energy calculations for nominally metallic armchair SWCNTs.

Recent Advances in Non Self-Consistent Total Energy Calculations in Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
M. van Schilfgaarde ◽  
A.T. Paxton ◽  
A. Pasturel ◽  
M. Methfessel
Keyword(s):  
Phase Diagram ◽  
Total Energy ◽  
First Principles ◽  
Materials Science ◽  
Local Density ◽  
Tight Binding ◽  
Density Approximation ◽  
Energy Calculations ◽  
Self Consistent ◽  
Mixing Enthalpies

In recent years, total energy calculations based on the local density approximation (LDA) have begun to find applications in materials science [1]. In the context of the present symposium, the most relevant application is to the calculation of total and relative energies of ordered alloy phases and their mixing enthalpies. The first-principles LDA approach is now taking over from tight-binding or simple empirical schemes in providing input to phase diagram calculations, for example, using Connolly-Williams inversion [2]. We wish to make two points in our contribution to the symposium.

Sign in / Sign up

Export Citation Format

Share Document