Publications by or in Collaboration with the
Developers
|
| Authors |
Title |
Reference |
BibTeX |
| R. E. Cohen, M. J. Mehl and D. A.
Papaconstantopoulos |
Tight-binding
total-energy method for transition and noble
metals |
Phys.
Rev. B 50, 15694 (1994) |
BibTeX |
| M. J. Mehl, D. A. Papaconstantopoulos and R. E.
Cohen |
A Tight-Binding Method for the Evaluation of the
Total Energy of Large Systems |
Int. J. Thermophysics 16, 503
(1995) |
BibTeX |
| M. J. Mehl and D. A. Papaconstantopoulos |
Application of a new Tight-Binding method for transition
metals: Manganese |
Europhys. Lett. 31, 537 (1995) |
BibTeX |
| D. A. Papaconstantopoulos and M. J. Mehl |
Equation of State for PdH by a new Tight Binding
approach |
Materials Theory, Simulations, and Parallel
Algorithms, Mat. Res. Soc. Symp. Proc. 508,
31 (1996) |
BibTeX |
| D. A. Papaconstantopoulos and M. J. Mehl |
New Tight-Binding Methodology for Calculating Total
Energies of Solids |
A. Gonis, et al., eds., Stability of
Metals (Plenum, New York, 1996) pp.325-332 |
BibTeX |
| Michael J. Mehl and Dimitrios A.
Papaconstantopoulos |
Applications of a new tight-binding total energy method
for transition and noble metals: Elastic Constants,
Vacancies, and Surfaces of Monatomic Metals |
Phys.
Rev. B 55, 4519 (1996) |
BibTeX |
| D. A. Papaconstantopoulos, M. J. Mehl, S. C. Erwin
and M. R. Pederson |
Tight-Binding Hamiltonians for Carbon and
Silicon |
Tight-Binding Approach to Computational Materials
Science, P. Turchi, A. Gonis, and L. Colombo, eds.,
Material Research Society Proceedings 591, 221
(1998) |
BibTeX |
| M. J. Mehl and D. A. Papaconstantopoulos |
Tight-Binding Parametrization of First-Principles
Results |
Topics in Computational Materials Science,
C. Y. Fong, ed. (World Scientific, Singapore, 1998) Ch.
V, pp. 169-213. (Review Article) |
BibTeX |
| Sang H. Yang, Michael J. Mehl and D. A.
Papaconstantopoulos |
Application of a tight-binding total-energy method for
Al, Ga, and In |
Phys.
Rev. B 57, R2013 (1998) |
BibTeX |
| D. A. Papaconstantopoulos, M. J. Mehl and B.
Akdim |
Applications of a New Tight-Binding Total Energy
Method |
Proceedings of the International Symposium on
Novel Materials, Bhubaneswar, India, March 3-7,
1997, edited by B.K. Rao (1998), pp. 393-503 |
BibTeX |
| Axel Gross, Matthias Scheffler, Michael J. Mehl and
Dimitrios A. Papaconstantopoulos |
Ab Initio Based Tight-Binding Hamiltonian for
the Dissociation of Molecules at Surfaces |
Phys.
Rev. Lett. 82, 1209 (1999) |
BibTeX |
| Michael J. Mehl, Dimitrios A. Papaconstantopoulos,
Nicholas Kioussis and M. Herbranson |
Tight-binding study of stacking fault energies and the
Rice criterion of ductility in the fcc metals |
Phys.
Rev. B 61, 5894 (2000) |
BibTeX |
| N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos,
N. I. Papanicolaou, Martin Z. Bazant and Efthimios
Kaxiras |
Energetic, vibrational, and electronic properties of
silicon using a nonorthogonal tight-binding
model |
Phys.
Rev. B 62, 5477 (2000) |
BibTeX |
| N. C. Bacalis, D. A. Papaconstantopoulos, M. J. Mehl,
and M. Lach-hab |
Transferable tight binding parameters for ferromagnetic
and paramagnetic iron |
Physica B 296, 125 (2001) |
BibTeX |
| D. A. Papaconstantopoulos, M. Lach-hab, and M. J.
Mehl |
Tight-binding Hamiltonians for realistic electronic
structure calculations |
Physica B 296, 129 (2001) |
BibTeX |
| F. Kirchhoff, M. J. Mehl, N. I. Papanicolaou, D. A.
Papaconstantopoulos |
Dynamical properties of Au from tight-binding
molecular-dynamics simulations |
Phys.
Rev. B 63, 195101 (2001) |
BibTeX |
| Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A.
F. Voter, and J. D. Kress |
Structural stability and lattice defects in copper:
Ab initio, tight-binding, and embedded-atom
methods |
Phys.
Rev. B 63, 225106 (2001) |
BibTeX |
| M. J. Mehl, D. A. Papaconstantopoulos, I. I. Mazin,
N. C. Bacalis, and W. E. Pickett |
Applications of the NRL tight-binding method to magnetic
systems |
J. Appl. Phys. 89, 6880
(2001) |
BibTeX |
| D. A. Papaconstantopoulos and M. J. Mehl |
Precise tight-binding description of the band structure
of MgB2 |
Phys.
Rev. B 65, 172510 (2001) |
BibTeX |
| Brahim Akdim, D. A. Papaconstantopoulos and M. J.
Mehl |
Tight-binding
description of the electronic structure and total energy
of tin |
Phil. Mag. B 82, 57-61 (2002) |
BibTeX |
| Sang H. Yang, Michael J. Mehl, D. A.
Papaconstantopoulos, Michael B. Scott |
Application of a tight-binding total-energy method for
FeAl |
J.
Phys.: Cond. Matt. 15, 1895-1902
(2002) |
BibTeX |
| H. J. Gotsis, D. A. Papaconstantopoulos and M. J.
Mehl |
Tight-binding
calculations of the band structure and total energies of
the various phases of magnesium |
Phys.
Rev. B 65, 135101 (2002) |
BibTeX |
| N. Bernstein, M. J. Mehl, and
D. A. Papaconstantopoulos |
Nonorthogonal
tight-binding model for germanium |
Phys.
Rev. B 66, 075212 (2002) |
BibTeX |
| M. J. Mehl and D. A. Papaconstantopoulos |
Tight-binding study of high-pressure phase transitions in titanium:
Alpha to omega and beyond |
Europhys.
Lett. 60, 258 (2002) |
BibTeX |
| D. A. Papaconstantopoulos and M. J. Mehl |
The Slater-Koster tight-binding method: a computationally
efficient and accurate approach |
J. Phys.:
Condens. Matt. 15, R513 (2003) |
BibTeX |
| A. Groß, A. Eichler, J. Hafner, M. J. Mehl, and
D. A. Papaconstantopoulos |
Unified picture of the molecular adsorption process:
O2/Pt(111) |
Surf.
Sci. 539, L552 (2003) |
BibTeX |
| Ch. E. Lekka, M. J. Mehl, N. Bernstein, and
D. A. Papaconstantopoulos |
Tight-binding simulations of Nb surfaces and surface
defects |
Phys.
Rev. B. 68, 035522 (2003) |
BibTeX |
| G. M. Wang, D. A. Papaconstantopoulos and
E. Blaisten-Borojas |
Pressure induced transitions in calcium: a tight-binding approach |
J.
Phys. Chem. Solids 65, 185 (2003) |
BibTeX |
| Ch. E. Lekka, N. Bernstein, M. J. Mehl and
D. A. Papaconstantopoulos |
Electronic
structure of the Cu3Au (111) surface |
Appl.
Surf. Sci. 219, 158 (2003) |
BibTeX |
| Michael I. Haftel, Noam Bernstein, Michael J. Mehl, and Dimitris A. Papaconstantopoulos |
Interlayer
surface relaxations and energies of fcc metal surfaces by a
tight-binding method |
Phys. Rev. B
70, 125419 (2004) |
BibTeX |
| J. L. Feldman, N. Bernstein, D. A. Papaconstantopoulos,
and M. J. Mehl |
Tight-binding
study of structure and vibrations of amorphous
silicon |
Phys. Rev. B
70, 165201 (2004) |
BibTeX |
| M. Lach-hab, B. Akdim, D.A. Papaconstantopoulos,
M.J. Mehl and N. Bernstein |
Application of the NRL tight-binding method to the heavy
elements Pb and Po |
J. Phys. Chem. Solids
65 1837 (2004) |
BibTeX |
| Joseph L Feldman, Noam Bernstein, Dimitris A
Papaconstantopoulos and Michael J Mehl |
Consequences
of zero-point motion to the radial distribution function of
amorphous silicon |
J. Phys. Condens. Matter
16, S5165 (2004) |
BibTeX |
| M. D. Johannes, D. A. Papaconstantopoulos, D. J. Singh
and M. J. Mehl |
A
tight-binding investigation of the
NaxCoO2 Fermi surface |
Europhysics
Letters 68 433 (2004) |
BibTeX |
| N. Bernstein, H. J. Gotsis, D. A. Papaconstantopoulos
and M. J. Mehl |
Tight-binding
calculations of the band structure and total energies of
the various polytypes of silicon carbide |
Phys. Rev. B
71 075203 (2005) |
BibTeX |
| Michael J. Mehl and D. A. Papaconstantopoulos |
Tight-binding total energy methods for magnetic materials
and multi-electron systems |
Handbook of Materials Modeling, S. Yip,
ed. (Springer, the Netherlands, 2005)
pp. 275-305 |
BibTeX |
| Ken Gall, Jiankuai Diao, Martin L. Dunn, Michael
Haftel, Noam Bernstein and Michael J. Mehl |
Tetragonal Phase Transformation in Gold Nanowires |
J. Engin. Mat. Tech.
127, 417-422 (2005). |
BibTeX |
| D. A. Papaconstantopoulos and M. J. Mehl |
Tight-Binding
Method in Electronic Structure |
Encyclopedia of Condensed Matter Physics,
G. Bassani, G. Liedl, and P. Wyder, eds. (Academic
Press, 2005) Vol. 1, pp. 194-206 |
BibTeX |
| A. Gross, A. Eichler, J. Hafner, M. J. Mehl, and
D. A. Papaconstantopoulos |
Ab
initio based tight-binding molecular dynamics
simulation of the sticking and scattering of
O2/Pt(111) |
J. Chem. Phys. 124, 174713
(2006) |
BibTeX |
| D. Finkenstadt, N. Bernstein, J. L. Feldman,
M. J. Mehl, and D. A. Papaconstantopoulos |
Vibrational modes and diffusion of self-interstitial atoms
in body-centered-cubic transition metals: A tight-binding
molecular-dynamics study |
Phys. Rev. B
74, 184118 (2006) |
BibTeX |
| G. Spanos, A. B. Geltmacher, A. C. Lewis,
J. F. Bingert, M. Mehl, D. Papaconstantopoulos, Y. Mishin,
A. Gupta and P. Matic |
A
methodology to aid in the design of naval steels: Linking
first principles calculations to mesoscale
modeling |
J. Mat. Sc. & Eng. A, 452-453,
558-568 (2007) |
BibTeX |
| D. Finkenstadt, G. Pennington, and M. J. Mehl |
From
graphene to graphite: A general tight-binding approach for
nanoribbon carrier transport |
Phys. Rev. B 76, 121405 (2007) (Rapid
Communication) |
BibTeX |
Publications by Other Users of the Method
|
| Authors |
Title |
Reference |
BibTeX |
| C. Barreteau and D. Spanjaard and M. C.
Desjonquères |
Electronic structure and total energy of transition
metals from an spd tight-binding method:
Application to surfaces and clusters of Rh |
Phys.
Rev. B 58, 9721 (1998) |
BibTeX |
| Koji Moriguchi and Akira Shintani |
Transferability of the tight-binding total energy
parametrization method for carbon: Application to
electronic structural calculations of solid
C60 |
Jpn. J. Appl. Phys. 38, 787
(1999) |
BibTeX |
| C. Barreteau, D. Spanjaard and M. C.
Desjonquères |
Electronic structure and energetics of transition
metal surfaces and clusters from a new spd tight-binding
method |
Surf. Sci. 533-5, 751 (1999) |
BibTeX |
| Mads Brandbyge, Nobuhiko Kobayashi and Masaru
Tsukada |
Conduction channels at finite bias in single-atom
gold contacts |
Phys.
Rev. B 60, 17065 (1999) |
BibTeX |
| T.A. Beu, J. Onoe and K. Takeuchi |
Simulation of Raman spectra of C60 and
C70 by non-orthogonal tight-binding molecular
dynamics |
Euro. Phys. J. D 10, 391
(2000) |
BibTeX |
| T.A. Beu, J. Onoe and K. Takeuchi |
Structural and vibrational properties of
C36 and its oligomers
(C36)M=2,3,5 by tight-binding
molecular dynamics |
Euro. Phys. J. D 17, 205
(2001) |
BibTeX |
| B. Salanon, C. Barreteau, M. C. Desjonquères
and D. Spanjaard |
Energy of defects on surfaces of copper |
Comp. Mat. Sci. 17, 269 (2001) |
BibTeX |
| E. Z. da Silva, Antônio J. R. da Silva and A.
Fazzio |
How Do Gold Nanowires Break? |
Phys.
Rev. Lett. 87, 256102 (2001) |
BibTeX |
| Yuannan Xie and John A. Blackman |
Transferable tight-binding model for palladium and
silver |
Phys.
Rev. B 65, 195115 (2001) |
BibTeX |
| F. Raouafi, C. Barreteau, M. C. Desjonquères
and D. Spanjaard |
Step energies and step-step interactions on vicinal
surfaces of Rh and Pd |
Surf. Sci. 582-485, 1413 (2001) |
BibTeX |
| Amitesh Maiti, Alexei Svizhenko and M. P.
Anantram |
Electronic Transport through Carbon Nanotubes:
Effects of Structural Deformation and Tube Chirality |
Phys.
Rev. Lett. 88, 126805 (2002) |
BibTeX |
| Sven P. Rudin, M. D. Jones, C. W. Greeff and R. C.
Albers |
First-principles-based thermodynamic description of
solid copper using the tight-binding approach |
Phys.
Rev. B 65, 235115 (2002) |
BibTeX |
| Jun Cai and Jian-Sheng Wang |
Modeling generalized stacking faults in Au using the
tight-binding potential combined with a simulated
annealing method |
Eur.
Phys. J B 28, 55 (2002) |
BibTeX |
| Jun Cai and Jian-Sheng Wang |
Energies and structures of stacking faults of Ag from
the tight-binding method calculation |
Model.
Simul. Mater. Sci. Eng. 10, 569
(2002) |
BibTeX |
| J. Cai, C. Lu, P. H. Yap, and Y. Y. Wang |
How to affect stacking fault energy and structure by
atom relaxation |
Appl.
Phys. Lett. 81, 3553
(2002) |
BibTeX |
| J. Cai, R. F. Bie, X. M. Tan, and C. Lu |
Application of the tight-binding method to the elastic
modulus of C60 and carbon nanotube |
Physica
B 354, 99 (2004) |
BibTeX |