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Publications A. Books edited 1. "Impurities, Defects and Diffusion in Semiconductors: Bulk and Layered Structures," edited by D. J. Wolford, J. Bernholc, and E. E. Haller, MRS Symposium Proceedings, vol. 163 (1990). 2. "Clusters and Cluster-Assembled Materials," edited by R. S. Averback, J. Bernholc, and D. L. Nelson, MRS Symposium Proceedings, vol 206 (1991). 3. "Multiscale Computational Methods in Chemistry and Physics," edited by A. Brandt, J. Bernholc and K. Binder, NATO Science Series Vol. 177: Series III Computer and Systems Sciences, IOS Press, Amsterdam (2001). B. Review articles and book chapters 1.
"Nanotubes," J. Bernholc, C. Roland, and B. I. Yakobson,
Current Opinion in 2. "Theory of Growth and Mechanical Properties of Nanotubes," J. Bernholc, C. Brabec, M. Buongiorno Nardelli, A. Maiti, C. Roland, and B. I. Yakobson, Applied Physics A 67, 39 (1998). 3. "Computational materials science: the era of applied quantum mechanics," J. Bernholc, Physics Today, vol. 52, September p. 30 (1999); Japanese translation published in the magazine of Japanese Physical Society "Parity," vol. 15, July p. 4 (2000). 4. "Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum Transport," J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W. G. Schmidt and Q. Zhao, in "Atomistic Modeling of Materials Properties and Phenomena," edited by P. Deak, M. Pederson, and T. Frauenheim, Wiley-VCH (2000); Physica Status Solidi B 217, 685 (2000). 5. "Point defects and impurities in SiC and group III-nitrides," P. Boguslawski and J. Bernholc, Encyclopedia of Materials: Science and Technology, Elsevier (2001). 6. "Atomic transformations, strength, plasticity and electron transport in strained carbon nanotubes," J. Bernholc, M. Buongiorno Nardelli, D. Orlikowski, C. Roland and Q. Zhao, in "Fiber Fracture," edited by M. Elices, Elsevier (2001). 7.
"Large-scale, multilevel solutions of Kohn-Sham equations:
methodology and applications," J. Bernholc, E. L. Briggs, M. Buongiorno
Nardelli, J.-L. Fattebert, M.
Ramamoorthy, W. G. Schmidt and D. J. Sullivan, in "Multiscale Computational
Methods in Chemistry and Physics," edited by A. Brandt, J. Bernholc and
K. Binder, NATO Science Series Vol. 177: Series III Computer and Systems
Sciences, IOS Press, 8. "Mechanical and Electrical Properties of Nanotubes," J. Bernholc, D. Brenner, M. Buongiorno Nardelli, V. Meunier, and C. Roland, Annual Rev. Mat. Sci. 32, 347–75 (2002). 9. "Understanding and enhancing polarization in complex materials," J. Bernholc, S. M. Nakhmanson, M. Buongiorno Nardelli, and V. Meunier, Computing in Science and Engineering (CISE), November/December 2004, p. 12. C. Refereed Articles 1.
"Theory of Photoionization Cross
Sections of Impurities in Semiconductors," S. T. Pantelides and J.
Bernholc, Proc. Intern. Conf. On Radiation Effects in Semiconductors, Dubrovnik,
Yugoslavia, ed. by N.B. Urli and J.W. Corbett (Institute of Physics Conf. Ser. No. 31),
p. 465 (1976). 2.
"Theory of Binding Energies of Acceptors in Semiconductors,"
J. Bernholc and S. T. Pantelides, Phys. Rev. B 15, 4935 (1977). 3.
"Scattering-Theoretic Method for Defects in Semiconductors: 4.
"Green's-Function
Scattering-Theoretic Methods for Point Defects, Surfaces and Interfaces in
Solids," S.T. Pantelides, J. Bernholc, J. Pollmann, and N. O. Lipari,
Int. J. Quantum Chem., Chem. Symposium 12, 507 (1978). 5.
"Self-Consistent Method for Point Defects in Semiconductors -
Application to the Vacancy in Silicon," J. Bernholc, N. O. Lipari and
S.T. Pantelides, Phys. Rev. Lett.
41, 895 (1978). 6.
"The
Electronic Structure of Point Defects in Semiconductors - A Self-Consistent
Scattering-Theoretic Approach," J. Bernholc, S. T. Pantelides and N. O. Lipari,
Proc. 14th Intern. Conf. on the Phys. of Semiconductors,
Inst. Phys. Conf. Ser. No. 43, 429 (1979). 7.
"The
Electronic Structure of the Jahn-Teller Distorted Vacancy in Silicon,"
N.O. Lipari, J. Bernholc, and S.T. Pantelides, Phys. Rev. Lett. 43, 1354 (1979). 8.
"Scattering-Theoretic
Method for Defects in Semiconductors:
II. Self-Consistent Formulation and Application to
the Vacancy in Silicon," J. Bernholc, N.O. Lipari and S.T. Pantelides,
Phys. Rev. B 21, 3545 (1980). 9.
"Effective-Mass
Nature of Deep-Level Point Defects in Semiconductors," S.T. Pantelides,
N.O. Lipari and J. Bernholc, 10.
"The Electronic Structure of Deep Acceptors in
Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and A.
Baldereschi, 11.
"Theory
of Deep Impurities and Defects in Semiconductors," S.T. Pantelides, J.
Bernholc and N.O. Lipari, Proc. of the 15th International Conference on the
Physics of Semiconductors, J. Phys. Soc. Japan 49, Suppl.
A, p. 235 (1981). 12.
"Theory
of Point Defects and Deep Impurities in Semiconductors," J. Bernholc,
N.O. Lipari, S.T. Pantelides and M. Scheffler, Proc. 11th International
Conference on Defects and Radiation Effects in Semiconductors, Inst. Phys.
Conf. Ser. No 59, p. 1 (1981). 13.
"Hole
Conductivity Through Neighboring Si-H Bonds in Hydrogenated Silicon," in
Tetrahedrally Bonded Amorphous
Semiconductors, D.P. DiVincenzo, J. Bernholc,
M.H. Brodsky, N.O. Lipari and S.T. Pantelides, AIP Conference Proceedings No.
73, p. 156 (1981). 14.
"Identification and Properties of Native Defects in GaP," M.
Scheffler, S.T. Pantelides, N.O. Lipari and J. Bernholc, Phys. Rev. Lett. 47, 413 (1981). 15.
"The
Electronic Structure of a Model Defect in Hydrogenated Amorphous
Silicon," D.P. DiVincenzo, J.Bernholc
and M.H. Brodsky, Proceedings of the 9th International Conference on
Amorphous and Liquid Semiconductors, J. de Physique 42, 4-137 (1981). 16.
"Electronic Structure of Deep, sp-Bonded Substitutional
Impurities in Silicon," J. Bernholc, N.O. Lipari, S.T. Pantelides and M.
Scheffler, Phys. Rev. B 26, 5706 (1982). 17.
"Local Spin Density Description of Multiple Metal-Metal Bonding:
Mo2 and Cr2," J. Bernholc and N.A.W. Holzwarth, Phys. Rev. Lett. 50, 1451 (1983). 18.
"Localized States and the Electronic Properties of a Hydrogenated
Defect in Amorphous Silicon," D.P. DiVincenzo,
J. Bernholc and M.H. Brodsky, Phys. Rev. B 28, 3246 (1983). 19.
"Electronic
Structure and Identification of Deep Defects in GaP," M. Scheffler, J.Bernholc, N.O. Lipari and S.T. Pantelides, Phys. Rev.
B. 29, 3269 (1984). 20.
"Local
Density Pseudopotential Calculations for Molecules: O2 and Mo2O2S62-," J.
Bernholc and N.A.W. Holzwarth, J. Chem. Phys. 81,
3987 (1984). 21.
"The Electronic Structure of MoS42- and Mo3S92-," J. Bernholc and E.I.
Stiefel, Inorg. Chem. 24, 1323 (1985). 22.
"Impurity
Induced States in Amorphous Hydrogenated Silicon," J. Bernholc, J.
Electr. Mat. 14a, 781 (1985). 23.
"Modeling
of Defects in Amorphous Semiconductors:
Threefold Coordination in a-Si:H,"
J. Bernholc, J. Non-Cryst. Solids 75, 305 (1985). 24.
"Kinetics
of Aggregation of Carbon Clusters," J. Bernholc and J. C. Phillips,
Rapid Communications, Phys. Rev. B 33, 7395 (1986). 25.
"Kinetics
of Cluster Formation in the Laser Vaporization Source: Carbon Clusters,"
J. Bernholc and J.C. Phillips, J. Chem. Phys. 85, 3258 (1986). 26.
"Comparison of the Electronic Properties of Mo2O2S62-
and Mo2S82-," J. Bernholc and E.I.
Stiefel, Inorg. Chem. 25, 3876 (1986). 27.
"The
Electronic Structures of Cluster Compounds MoS42-, Mo3S92- and Ni(MoS4)22- by XPS Studies," K.S. Liang, J.
Bernholc, W.H. Pan and E.I. Stiefel, Inorg. Chem. 26, 1422 (1987). 28.
"Bronsted Acid Sites in Transition Metal Oxide
Catalysts: Modeling of Structure, Acid
Strengths and Support Effects," J. Bernholc and J.A. Horsley, J. Phys.
Chem. 91, 1526 (1987). 29.
"Microclusters of Carbon, Silicon and
Germanium," J. Bernholc and J.C. Phillips, Proc. 18th Intern. Conf. on the Physics of Semiconductors, p. 1855,
O. Engstrom, ed,
World Scientific (1987). 30.
"Annealing
of Fine Powders: Initial Shapes and the Disappearance of Grain Boundaries
Between Small Particles," J. Bernholc, P. Salamon
and R.S. Berry, The Physics and Chemistry of Small Clusters, P. Jena,
B.K. Rao and S.N. Khanna, ed,
Plenum, New York, p. 43 (1987). 31.
"Intrinsic
Localized Defect States in a-Se Associated with Dihedral Angle Distortions,"
C.K. Wong, G. Lucovsky and J. Bernholc, J.
Non-Cryst. Sol. 97&98, 1171 (1987). 32.
"Mechanism of Self-Diffusion in Diamond," J. Bernholc, A. Antonelli, T. M. Del Sole, Y. Bar-Yam, and S. T.
Pantelides, Phys. Rev. Lett. 61, 2689 (1988). 33.
"Formation
Energies, Abundances, and the Electronic Structure of Native Defects in Cubic
SiC," C. Wang, J. Bernholc, and R. F. Davis, Rapid Communications, Phys.
Rev. B 38, 12752 (1988). 34.
"Native
Defects and Self-Diffusion in Diamond and SiC," J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, 19th Intern.
Conf. on the Physics of Semiconductors, edited by W. Zawadzki,
Institute of Physics, Polish Academy of Sciences, p. 1115 (1988). 35.
"The
Shapes of First-Stage Sinters," F. Amar, J.
Bernholc, R. S. Berry, J. Jellinek and P. Salamon, J. App.
Phys. 65, 3219 (1989). 36.
"Structural and Electronic Properties of Arsenic Chalcogenide
Molecules," D. Babic, 37.
"Self-Diffusion
Mechanisms in Diamond, SiC, Si, and Ge," J. Bernholc, A. Antonelli, C. Wang, and R. F. Davis, Materials Science
Forum 38-41, 713 (1989). 38.
"Defect
Abundances and Diffusion Mechanisms in Diamond, SiC, Si, and Ge," J.
Bernholc, A. Antonelli, C. Wang, R. F. Davis, and
S. T. Pantelides, in Atomistic Simulation of Materials, edited by D. Srolovitz and V. Vitek, Plenum,
p. 33 (1989). 39.
"Native
Defects in Diamond, SiC, and Si: Energetics and Self-Diffusion," A. Antonelli, C. Wang, J. Bernholc, and R. F. Davis, in Atomic
Scale Calculations in Materials Science, edited by J. Tersoff, D.
Vanderbilt, and V. Vitek, MRS Symposium Proceedings
141, 249 (1989). 40.
"A New Monte Carlo Simulation Technique for the Study of
Epitaxial 41.
"Pressure Effects on Self-Diffusion in Silicon," A. Antonelli and J. Bernholc, Rapid Communications, Phys.
Rev. B 40, 10643 (1989). 42.
"The Wetted
Solid - A Generalization of Plateau's Problem and Its Implications for
Sintered Materials," P. Salamon, J. Bernholc,
R.S. Berry, M. Carerra, and B. Andreson,
J. Math. Phys., 31, 610 (1990). 43.
"Efficient
Techniques for Computer Simulations of Heteroepitaxial Growth," C. L.
Carson, J. Bernholc, D. A. Faux, and C. K. Hall, Appl.
Phys. Lett. 56, 1971 (1990). 44.
"Pressure
and Strain Effects on Diffusion," A. Antonelli
and J. Bernholc, in Impurities, Defects and Diffusion in Semiconductors:
Bulk and Layered Structures, edited by D. J. Wolford, J. Bernholc, and E.
E. Haller, MRS Symposium Proceedings 163, 523 (1990). 45.
"N-Type
Doping and Diffusion of Impurities in Diamond," S. Kajihara, A. Antonelli, and J. Bernholc, in Diamond, Boron Nitride,
Silicon Carbide and Related Wide Bandgap Semiconductors, edited by J. T.
Glass, R. F. Messier, and N. Fujimori, MRS
Symposium Proceedings 162, 315 (1990). 46.
"Native
Defects, Diffusion, Self-Compensation and Boron Doping in Cubic Silicon
Carbide," C. Wang, J. Bernholc, and R. F. Davis, in Diamond, Boron
Nitride, Silicon Carbide and Related Wide Bandgap Semiconductors, edited
by J. T. Glass, R. F. Messier, and N. Fujimori, MRS
Symposium Proceedings 162, 475 (1990). 47.
"The Disappearance of Grain Boundaries in Sintering," R.S.
Berry, J. Bernholc and P. Salamon, Appl. Phys. Lett. 58, 595 (1991). 48.
"Computer
Simulation Studies of the Growth of Strained Layers by Molecular Beam
Epitaxy," D. A. Faux, G. Gaynor, C. L. Carson, C. K. Hall, and J.
Bernholc, Phys. Rev. B 42, 2914 (1990). 49.
"Structure and Dynamics of Metal Clusters," J. Bernholc, D.
Oh, D. Sullivan, and J.-Y. Yi,
in On Clusters and Clustering: From Atoms to
Fractals, edited by P. Reynolds, p. 127 (North Holland, 1993). 50.
"Structural Transitions in Aluminum Clusters," J.-Y. Yi, D. Oh, J. Bernholc, and R.
Car, Chem. Phys. Lett. 174, 461 (1990). 51.
"Shapes
of Wetted Solids and Sinters," P. Basa, J. C. Schön, R. S. Berry, J. Bernholc, J. Jellinek,
and P. Salamon,
Phys. Rev. B 43, 8113 (1991). 52.
"Donor Impurities, N-type Doping, and Impurity Diffusion in
Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli,
in Proc. 20th Intern.
Conf. on the Physics of Semiconductors, edited by E. M. Anastassakis and J. D.
Joannopoulos, World Scientific, p. 332 (1990). 53.
"Simulated
Annealing Strategies for Molecular Dynamics," J.-Y. Yi,
J. Bernholc, and P. Salamon, Comp. Phys. Comm. 66,
177 (1991). 54.
"Nitrogen and Potential N-type Dopants in Diamond," S. A.
Kajihara, A. Antonelli, J. Bernholc, and R. Car,
Phys. Rev. Lett. 66, 2010 (1991). 55.
"N-type Doping
and Donor Incorporation in Diamond," J. Bernholc, S. A. Kajihara, and A.
Antonelli, in New Diamond Science and Technology,
edited by R. Messier, J. T. Glass, J. E. Butler, and R. Roy (Materials
Research Society, Pittsburgh) p. 923 (1991). 56.
"Theory of
Native Defects, Doping, and Diffusion in Diamond and SiC," J. Bernholc,
S. A. Kajihara, C. Wang, A. Antonelli, and R. F.
Davis, in Properties and Applications of SiC, Natural and Synthetic
Diamond and Related Materials, Symp. Proc. of
E-MRS, edited by A. A. Gippius, R. Helbig, and J. P. F. Sellschop,
Mat. Sci. 57.
"Structure and Dynamics of Metal Clusters," J. Bernholc,
J.-Y. Yi, and D. Sullivan, in Clusters
and Cluster-Assembled Materials, edited by R. S. Averback, J. Bernholc,
and D. L. Nelson, MRS Symposium Proceedings, vol
206, p. 209 (1991). 58.
"Quantum Molecular Dynamics of Solid C60," Q. Zhang, J.-Y. Yi, and J. Bernholc, in Clusters and
Cluster-Assembled Materials, edited by R. S. Averback, J. Bernholc, and
D. L. Nelson, MRS Symp. Proc. vol 206, p. 727 (1991). 59.
"Structure and Dynamics of Solid C60," Q. Zhang, J.-Y. Yi, and J. Bernholc, Phys. Rev. Lett. 66, 2633 (1991). 60.
"Effect of the Local Disorder in a-Si on the Electronic Density
of States at the Band Edges," B. N. Davidson, G. Lucovsky,
and J. Bernholc, MRS Symp. Proc. 219, 581 (1992). 61.
"Structural Distortions in Metal Clusters," J.-Y. Yi, D. J. Oh, and J. Bernholc, Phys. Rev. Lett. 67,
1594 (1991). 62.
"Structural Transitions in Metal Clusters," J. Bernholc,
J.-Y. Yi, and
D. J. Sullivan, Faraday Society Discussions 92, 217 (1991). 63.
"Theory of Zn-enhanced Disordering in GaAs/AlAs
Superlattices," Q.-M. Zhang, C. Wang, and J. Bernholc, Materials Science Forum 83-87,
1356 (1991). 64.
"Effect of
the Local Disorder in a-Si on the Electronic Density of States Near the Band Edges," B. N. Davidson, G. Lucovsky, and J. Bernholc, J. Non-Cryst. Solids 137 & 138, 307 (1991). 65.
"N-Type
and P-Type Doping of Diamond - Past, Present, and Future," J. Bernholc,
S. A. Kajihara, and A. Antonelli, in Surface
Modification Technologies V, edited by T. S. Sudarshan
and J. F. Braza, p. 273 (The Institute of
Materials, London, 1992). 66.
"Precursors to C60 Fullerene Formation," C.J. Brabec, E.
Anderson, B.N. Davidson, S.A. Kajihara, Q.-M. Zhang, J. Bernholc, and D.
Tomanek, Rapid Comm., Phys. Rev. B 46, 7326 (1992). 67.
"Quantum Molecular Dynamics of Clusters," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, D. J.
Sullivan, C. J. Brabec, S. A.
Kajihara, E. B. Anderson, and B. N. Davidson, Proc. Intern. Symp. on the Physics and Chemistry of Finite Systems - From
Clusters to 68.
"Atomic
Structure of Al-GaAs(110) Interfaces," J.-Y. Yi
and J. Bernholc, Phys. Rev. Lett. 69, 486 (1992). 69.
"Isomerization of C60 Fullerenes," J.-Y. Yi and J. Bernholc, J. Chem.
Phys. 96, 8634 (1992). 70.
"Theory
of Doping of Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, in Wide Band-Gap Semiconductors, edited
by T. D. Moustakas, J. I. Pankove, and Y. Hamakawa,
MRS Proc. 242, 323 (1992). 71.
"Atomic Structure and Doping of Microtubules," J.-Y. Yi and J. Bernholc, Rapid
Communications, Phys. Rev. B 47, 1708 (1993). 72.
"Impurity Incorporation and Doping of Diamond," S. A.
Kajihara, A. Antonelli, and J. Bernholc, Physica B 185, 144 (1993). 73.
"Structure, Dynamics, and Formation of Carbon and Aluminum
Clusters," Q.-M. Zhang,
J.-Y Yi, C. J. Brabec, E. B. Anderson, B. N. Davidson, S. A. Kajihara, and J.
Bernholc, in Clusters and Fullerenes, edited by V. Kumar, T. P.
Martin, and E. Tosatti, (World Scientific,
Singapore, 1993) p. 83. 74.
" 75.
"Theory of Zn-Enhanced Disordering in GaAs/AlAs
Superlattices," C. Wang, Q.-M. Zhang, and J. Bernholc, Phys. Rev. Lett. 69,
3789 (1992). 76.
"AsGa–XI as Models for the EL2 Center in GaAs,"
Q.-M. Zhang
and J. Bernholc, Rapid Communications, Phys. Rev. B 47, 1667 (1993). 77.
"Quantum Molecular Dynamics Simulations of Fullerenes and
Graphitic Microtubules," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, C. J. Brabec, E. B. Anderson, B. N.
Davidson and S. A. Kajihara, Z. Phys. D - Atoms, Molecules and Clusters 26,
74 (1993). 78.
"Reactivity, stability, and formation of fullerenes," J-.Y. Yi and J. Bernholc, Rapid
Communications, Phys. Rev. B 48, 5724 (1993). 79.
"Structure and energetics of single and multilayer fullerene
cages," A. Maiti, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 70, 3023 (1993). 80.
"Structural defects and the shape of large fullerenes," C.
J. Brabec, A. Maiti and J. Bernholc, Chem. Phys. Lett. 219, 473 (1994). 81.
"Impurity-enhanced disordering in superlattices," J.
Bernholc, B. Chen, Q. Zhang, C. Wang, and B. Yakobson, Mat. Sci. Forum 143-147, 593
(1994). 82.
"Si diffusion in GaAs and Si-induced interdiffusion in GaAs/AlAs
superlattices," B. Chen, Q.-M. Zhang, and J. Bernholc, Rapid Communications, Phys.
Rev. B 49, 2985 (1994). 83.
"Structural transformations, reactions, and electronic properties
of fullerenes, onions, and buckytubes," J.
Bernholc, C. J. Brabec, A. Maiti, and J.-Y. Yi, Comp. Mat. Sci. 2,
547 (1994). 84.
"Negative
Electron Affinity Effects on the Diamond (100) Surface", J. van der Weide, Z. Zhang, P.K. Baumann, M.G. Wensell, J. Bernholc
and R.J. Nemanich, Rapid Communications, Phys. Rev. B 50, 5803 (1994). 85.
"Structure
of monoatomic steps on Si(100) surface", P.
Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, Phys. Rev. Lett. 72, 3694 (1994). 86.
"Structure
of Si(001) surface with monoatomic steps", P.
Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, MRS Symp.
Proc. (1994). 87.
"Reconstructions at Si- and C-terminated surfaces of 2H-SiC: an ab initio molecular dynamics
study", Y-G. Hwang, P.
Boguslawski, and J. Bernholc, MRS Symp. Proc. 327, 293 (1994). 88.
"Zero and finite temperature study of single fullerene cages and
carbon "onions" -- geometry and shape," A. Maiti, C. J.
Brabec, and J. Bernholc, Mod.
Phys. Lett. B, 7, 1883 (1993). 89.
"Growth
energetics of carbon nanotubes," A. Maiti, C. J. Brabec, C. M. Roland,
and J. Bernholc, Phys. Rev. Lett. 73, 2468 (1994). 90.
"Native
Defects in wurtzite GaN and AlN," P. Boguslawski, E. Briggs, T. A.
White, M. G. Wensell, and J. Bernholc, in Diamond, SiC and Nitride Wide
Bandgap Semiconductors, edited by C. H. Carter, Jr,
G. Gildenblat, S. Nakamura, and R. J. Nemanich, MRS
Symp. Proc. 339, 693
(1994). 91.
"Ab
initio studies of single-height Si(001) steps,"
P. Boguslawski, Q.-M. Zhang, Z. Zhang, C. Roland, and J. Bernholc, Mat. Sci. and 92.
"Theory
of Native Defects and of Carbon Doping in Wurtzite GaN," P. Boguslawski,
E. Briggs, and J. Bernholc, Proc. 22nd Conf. Phys. Semicond.,
edited by D. J. Lockwood, p. 2331 (World Scientific, 1995). 93.
"Ab
Initio Studies of Si (100) Steps of Monoatomic Height: Structure and
Diffusion Barriers," C. Roland, P. Boguslawski, Q.M. Zhang, Z. Zhang and
J. Bernholc, Proc. 22nd Conf. Phys. Semicond.,
edited by D. J. Lockwood, p. 493 (World Scientific, 1995). 94.
"Theory
Of Growth Of Graphitic Nanotubes," A. Maiti, C. J. Brabec, C. M. Roland,
and J. Bernholc, Proc. 22nd Conf. Phys. Semicond.,
edited by D. J. Lockwood, p. 2065 (World Scientific, 1995). 95.
"Theory Of Diffusion In Gaas/AlAs
Superlattices," J. Bernholc, B. Chen, Q.-M. Zhang, C. Wang, S. K.
Kajihara, and D. Sullivan, Proc. 22nd Conf. Phys. Semicond.,
edited by D. J. Lockwood, p. 2259 (World Scientific, 1995). 96.
"Surface
Structures and Electron Affinities of Bare and Hydrogenated Diamond C(100) Surfaces," Z. Zhang, M. Wensell, and J.
Bernholc, Phys. Rev. B 51, 5291 (1995). 97.
"Growth of Carbon Nanotubes: A Molecular Dynamics Study," C.
J. Brabec, A. Maiti, C. Roland and J. Bernholc, Chem. Phys. Lett. 236, 150 (1995). 98.
"Ab
Initio Studies of the Diffusion Barriers of Single-Height Si (100)
Steps," Q.-M. Zhang, C. Roland, P. Boguslawski, and J. Bernholc, Phys.
Rev. Lett. 75, 101 (1995). 99.
"Molecular
Dynamics Studies of Nanotube Growth in a Carbon Arc," C. J. Brabec, A.
Maiti, C. Roland, and J. Bernholc, MRS Symp. Proc., 329, 235 (1995). 100.
"Large
Scale Electronic Structure Calculations Using Multigrid Methods, E. L. Briggs,
D. J. Sullivan and J. Bernholc, in High Performance Computing 1995, edited by
A. Tentner, p. 153 (The Society for Computer
Simulation, 1995). 101.
"Native
Defects in Gallium Nitride," P. Boguslawski, E. L. Briggs, and J.
Bernholc, Rapid Communications, Phys. Rev. B 51, 17255 (1995). 102.
"Large
Scale Electronic Structure Calculations with Multigrid Acceleration," ,
E. L. Briggs, D. J. Sullivan and J. Bernholc, Phys. Rev. B 52, R5471
(1995). 103.
"Flourine-based mechanisms for ALE
growth on diamond (110)," M. G. Wensell, Z. Zhang and J. Bernholc, Phys.
Rev. Lett. 74,
4875 (1995). 104.
"Towards
the identification of the dominant donor in GaN," P. Perlin,
T. Suski, H. Teisseyre,
M. Leszczynski, I. Grzegory,
J. Jun, S. Porowski, P. Boguslawski, J. Bernholc,
J. C. Chervin, A. Polian,
and T. D. Moustakas, Phys. Rev. Lett. 75, 296
(1995). 105.
"Structural flexibility of carbon nanotubes," 106.
"Theory
and simulations of nanotube growth," A. Maiti, C. J. Brabec, C. Roland,
and J. Bernholc, Electrochem. Soc. Proc. 95,
108 (1995). 107.
"Theory
of carbon nanotube growth," A. Maiti, C. J. Brabec, C. Roland, and J.
Bernholc, Phys. Rev. B 52, 14850 (1995). 108.
"Pi-Bonded
Reconstructions at Si- and C-terminated Surfaces of 2H-SiC: An Ab Initio Molecular Dynamics
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