skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Three-center tight-binding potential model for C and Si

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
; ; ; ;

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1204696
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 92 Journal Issue: 3; ISSN 1098-0121
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

References (42)

Tight-binding model with intra-atomic matrix elements journal March 1994
A transferable tight-binding potential for carbon journal July 1992
Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme journal January 1996
Tight-binding total-energy models for silicon and germanium journal April 1993
Nonorthogonal tight-binding model for germanium journal August 2002
Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction journal February 2002
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Isomers of C20. Dramatic effect of gradient corrections in density functional theory journal November 1993
Appearance of bulk-like motifs in Si, Ge, and Al clusters journal January 2010
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method † journal July 2007
Simplified LCAO Method for the Periodic Potential Problem journal June 1954
The Slater Koster tight-binding method: a computationally efficient and accurate approach journal March 2003
Bonding and disorder in liquid silicon journal November 1989
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Density functional based calculations for Fen (n⩽32) journal February 2005
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures journal April 2013
Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations journal November 2007
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties journal September 1998
Atomic and electronic structure of diamond (111) surfaces II. (2 × 1) and (√3 × √3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces journal November 1996
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal May 1995
Empirical tight-binding force model for molecular-dynamics simulation of Si journal April 1989
Atomic and Electronic Structures of Reconstructed Si(100) Surfaces journal July 1979
The geometry of small fullerene cages: C 20 to C 70 journal October 1992
Electron spin resonance of the C 6 , C 8 , and C 1 0 molecules journal March 1988
An environment-dependent tight-binding potential for Si journal January 1999
ESR of the C 6 molecule journal May 1987
Simplified method for calculating the energy of weakly interacting fragments journal February 1985
Ab initiomolecular dynamics for liquid metals journal January 1993
Pressure-induced structural change of liquid carbon: Ab initio molecular-dynamics simulations journal October 2007
Tight-binding models and density-functional theory journal June 1989
The molecular structure of C 6 : A theoretical investigation journal August 1994
Ab initio molecular dynamics: recent progresses and limitations journal October 2002
A self-consistent and environment-dependent Hamiltonian for large-scale simulations of complex nanostructures journal November 2009
Environment-dependent tight-binding potential model journal January 1996
Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspective journal November 2005
Structure and Bonding in Carbon Clusters C 14 to C 24 : Chains, Rings, Bowls, Plates, and Cages journal July 1997
Generating Transferable Tight-Binding Parameters: Application to Silicon journal August 1989
Infrared laser spectroscopy of jet-cooled carbon clusters: Structure of triplet C 6 journal July 1993
Tight-Binding Density Functional Theory:  An Approximate Kohn−Sham DFT Scheme † journal July 2007
Environmental tight-binding modeling of nickel and cobalt clusters journal February 2013
Competitive diamond-like and endohedral fullerene structures of Si70 journal December 2010

Similar Records

Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations
Journal Article · Sat Jun 08 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP (Print) · OSTI ID:1204696
+1 more
Modeling Carbon Nanostructures with the Self-Consistent Charge Density-Functional Tight-Binding Method: Vibrational Spectra and Electronic Structure of C₂₈, C₆₀, and C₇₀
Journal Article · Thu Dec 07 00:00:00 EST 2006 · Journal of Chemical Physics, 125(21):Art. No. 214706 · OSTI ID:1204696
+2 more
Phase transitions in surface segregation of Pt sub c Ni sub 1 minus c alloys from tight-binding Ising-model calculations
Journal Article · Thu Mar 01 00:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA) · OSTI ID:1204696

Related Subjects