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 Solid State and Mat. Sci., 2, 706 (1997).

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, Amsterdam (2001).

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:  I. Tight-Binding De­scription of Vacancies in Si, Ge and GaAs," J. Bernholc and S. T. Pantelides, Phys. Rev. B 18, 1780 (1978).

 

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, Solid State Comm. 43, 1045 (1980).

 

10.          "The Electronic Structure of Deep Acceptors in Semiconductors," J. Bernholc, N.O. Lipari, S.T. Pantelides and A. Baldereschi, Solid State Comm. 37, 705 (1981).

 

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, S. Rabii and J. Bern­holc, Phys. Rev. B 39, 10831 (1989).

 

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 Crystal Growth," D. A. Faux, C. K. Hall, and J. Bernholc, Molecular Simulation 4, 361 (1990).

 

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. Eng. B11, 265 (1992).

 

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 Crystals, edited by P. Jena, S. N. Khanna, and B. K. Rao, Kluver Academic, p. 287 (1992).

 

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.          "Defect States and Structural Disorder in a-Si," B. N. Davidson, G. Lucovsky and J. Bernholc, in Amorphous Silicon Technology - 1992, edited by M. J Thompson, Y. Hamakawa, P. G. Lecomber, A.  Madan, and E. Schiff, MRS Proc. 258, 263 (1992).

 

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 Eng. (B): Solid State Materials for Adv. Techn. 30, 167(1995).

 

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," S. Iijima, C. J.  Brabec, A. Maiti, and J. Bernholc, J. Chem. Phys. 104, 2089 (1996).

 

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 Study," Y. G. Hwang, B. Chen, P. Boguslawski, and J. Bernholc, J. Korean Phys. Soc. (Proc. Suppl.) 27, S190 (1994).

 

109.      "Nanomechanics of Carbon Tubes: Instabilities Beyond the Linear Response," B. I. Yakobson, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 76, 2511 (1996).

 

110.      "Simulations of crystal growth: Step flow and low-temperature growth," C. Roland, Q.-M. Zhang, P. Boguslawski, G. H. Gilmer and J. Bernholc, MRS Symposium Proc. 399, 511 (1996).

 

111.      "Ab Initio Simulations of Materials," J. Bernholc, P. Boguslawski, C. Brabec, E. L. Briggs, A. Maiti, C. Roland, D. J. Sullivan, M. Wensell, B. Yakobson, Q.-M. Zhang and Z. Zhang, Proc. of the Science and Technology of Atomically Engineered Materials, edited by P. Jena, S. N. Khanna, and B. K. Rao, p. 193 (1996).

 

112.      "Amphoteric properties of substitutional carbon impurity in GaN and AlN," P. Boguslawski, E. L. Briggs, and J. Bernholc, Apl. Phys. Lett. 69, 233 (1996).

 

113.      "(Negative) Electron Affinity of AlN and AlGaN alloys," R. J. Nemanich, M. C. Benjamin, S. P. Bozeman, M. D. Bremser, S. W. King, B. L. Ward, R. F. Davis, B. Chen, Z. Zhang, and J. Bernholc, MRS Symposium Proceedings, Gallium Nitride and Related Materials, edited by F. A. Ponce, R. D. Dupuis, S. Nakamura and J. A. Edmond. (Mater. Res. Soc. Symp. Proc. 395, Boston, MA, Fall 1995) p 777.