Publications of José Luís Martins

  1. Variational Spherical Model of Small Metallic Particles.
    J. L. Martins, R. Car and J. Buttet, Surface Sci. 106, 265 - 271 (1981).

  2. Pseudopotential Spin-Density-Functional Calculation of the Electronic Properties of Small Lithium and Sodium Clusters.
    R. Car and J. L. Martins, Surface Sci. 106, 280 - 286 (1981).

  3. Pseudopotential Spin-Density-Functional Calculation of the Electronic Properties of Small Potassium Clusters.
    J. L. Martins and R. Car, Helv. Phys. Acta 54, 262 - 265 (1981).

  4. Electronic Properties of Alkali Trimers.
    J. L. Martins, R. Car and J. Buttet, J. Chem. Phys. 78, 5646 - 5655 (1983).

  5. Ground State Properties of Ag2: A Local-Density Pseudopotential Approach.
    J. L. Martins and W. Andreoni, Phys. Rev. A 28, 3637 - 3639 (1983).

  6. Forces in Pseudopotential Molecular Calculations.
    J. L. Martins and R. Car, J. Chem. Phys. 80, 1525 - 1528 (1984).

  7. Calculation of Cluster Geometries with the Help of Hellmann-Feynman Forces.
    J. L. Martins, J. Buttet and R. Car, Ber. Bunsenges. Phys. Chem. 88, 239 - 240 (1984).

  8. Equilibrium Geometries and Electronic Structure of Small Sodium Clusters.
    J. L. Martins, J. Buttet and R. Car, Phys. Rev. Lett. 53, 655 - 658 (1984).

  9. Bond Lengths Around Isovalent Impurities and in Semiconductor Solid Solutions.
    J. L. Martins and A. Zunger, Phys. Rev. B - Rapid Commun. 30, 6217 - 6220 (1984).

  10. Ground-State Properties of Very Small Silver Clusters.
    W. Andreoni and J. L. Martins, Surface Sci. 156, 635 - 640 (1985).

  11. Electronic and Structural Properties of Sodium Clusters.
    J. L. Martins, J. Buttet and R. Car, Phys. Rev. B 31, 1804 - 1816 (1985).

  12. Atomic Structure and Ordering in Semiconductor Alloys.
    G. P. Srivastava, J. L. Martins and A. Zunger, Phys. Rev. B - Rapid Commun. 31, 2561 - 2564 (1985).

  13. Structural and Chemical Changes in Binary Versus Ternary Tetrahedral Semiconductors.
    J. L. Martins and A. Zunger, Phys. Rev. B - Rapid Commun. 32, 2689 - 2692 (1985).

  14. Stability of Ordered Bulk and Epitaxial Semiconductor Alloys.
    J. L. Martins and A. Zunger, Phys. Rev. Lett. 56, 1400 - 1403 (1986).

  15. Ordering and Decomposition in Semiconductor Alloys.
    J. L. Martins and A. Zunger, J. Mater. Res. 1, 523 - 526 (1986).

  16. Theory of Ordering in Semiconductor Alloys.
    J. L. Martins and A. Zunger, in Ternary and Multinary Compounds, p. 315 - 323, Materials Research Society Conference Proceedings (MRS, Pittsburgh, 1987).

  17. Jahn-Teller Distortion, Hund's Coupling and Metastability in Alkali Tetramers.
    S. N. Khanna, B. K. Rao, P. Jena, and J. L. Martins, in Physics and Chemistry of Small Clusters, p. 435 - 438, NATO ASI Series B, Vol. 158 (Plenum, New York, 1987).

  18. Reply to ``Comment on `Atomic Structure and Ordering in Semiconductor Alloys' ''.
    G. P. Srivastava, J. L. Martins and A. Zunger, Phys. Rev. B 36, 2902 - 2905 (1987).

  19. Superconductivity in Primitive Hexagonal Germanium.
    J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 3304 - 3308 (1988).

  20. Diagonalization of Large Matrices in Pseudopotential Band Structure Calculations: Dual Space Formalism.
    J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 6134 - 6138 (1988).

  21. Electronic and Structural Properties of LiBeH3.
    J. L. Martins, Phys. Rev. B - Rapid Commun. 38, 12776 - 12779 (1988).

  22. Theory of High-pressure Phases of Hydrogen.
    T. W. Barbee, III, A. Garcia, M. L. Cohen and J. L. Martins, Phys. Rev. Lett. 62, 1150 - 1153 (1989).

  23. New Methods for the Calculation of the Electronic Structure of Clusters: Application for Na13 to Na147.
    J. L. Martins, Z. Phys. D 12, 347 - 351 (1989).

  24. Static Electric Dipole Polarizability of Small Sodium Aggregates.
    I. Moullet, J. L. Martins, F. Reuse, and J. Buttet, Z. Phys. D 12, 353 - 356 (1989).

  25. Comparison of Self-consistent Calculations of the Polarizability of Atoms and Molecules.
    I. Moullet and J. L. Martins, J. Chem. Phys. 92, 527 - 535 (1990).

  26. Equations of State of Alkali Hydrides at High Pressures.
    J. L. Martins, Phys. Rev. B 41, 7883 - 7886 (1990).

  27. A Straightforward Method for Generating Soft Transferable Pseudopotentials.
    N. Troullier and J. L. Martins, Solid State Commun. 74, 613 - 616 (1990).

  28. Static Electric Polarizabilities as Evidence for Cluster Geometries.
    I. Moullet, J. L. Martins, F. Reuse, and J. Buttet, Phys. Rev. Lett. 65, 476 - 479 (1990).

  29. Electronic and Structural Properties of Titanium Dioxide in the Rutile Structure.
    K. M. Glassford, N. Troullier, J. L. Martins, and J. R. Chelikowsky, Solid State Commun. 76, 635 - 638 (1990).

  30. Structural Properties of alpha-Quartz Near the Amorphous Transition.
    J. R. Chelikowsky, H. E. King, Jr., N. Troullier, J. L. Martins, and J. Glinnemann, Phys. Rev. Lett. 65, 3309 - 3312 (1990).

  31. Static Electric Polarizability of Sodium Clusters.
    I. Moullet, J. L. Martins, F. Reuse, and J. Buttet, Phys. Rev. B 42, 11598 - 11609 (1990).

  32. Efficient Pseudopotentials for Plane-Wave Calculations.
    N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 - 2006 (1991).

  33. Pseudopotential Plane-wave Calculations for ZnS.
    J. L. Martins, N. Troullier, and S.-H. Wei, Phys. Rev. B 43, 2213 - 2217 (1991).

  34. Electronic Structure of Solid C60: Experiment and Theory.
    J. H. Weaver, J. L. Martins, T. Komeda, Y. Chen, T. R. Ohno, G. H. Kroll, N. Troullier, R. E. Haufler, and R. E. Smalley, Phys. Rev. Lett. 66, 1741 - 1744 (1991).

  35. Efficient Pseudopotentials for Plane-Wave Calculations: II. Operators for Fast Iterative Diagonalization.
    N. Troullier and J. L. Martins, Phys. Rev. B 43, 8861 - 8869 (1991).

  36. Structural Model for Pseudobinary Semiconductor Alloys.
    M. C. Schabel and J. L. Martins, Phys. Rev. B 43, 11873 - 11883 (1991).

  37. Analysis of Occupied and Empty Electronic States of C60.
    J. L. Martins, N. Troullier, and J. H. Weaver, Chem. Phys. Lett. 180, 457 - 460 (1991).

  38. Electronic States of KxC60: Insulating, Metallic, and Superconducting Character.
    P. J. Benning, J. L. Martins, J. H. Weaver, L. P. F. Chibante, and R. E. Smalley, Science 252, 1417 - 1419 (1991).

  39. Mechanism of Superconductivity in KxC60.
    J. L. Martins, N. Troullier, and M. Schabel, Rejected by Phys. Rev. Lett. (1991).

  40. First Principles Molecular Dynamics of Li: Test of a New Algorithm.
    R. M. Wentzcovitch and J. L. Martins. Solid State Commun. 78, 831 - 834 (1991).

  41. Pressure Dependence of the Structural Properties of alpha-Quartz Near the Amorphous Transition.
    J. R. Chelikowsky, N. Troullier, J. L. Martins, and H. E. King, Jr., Phys. Rev. B 44, 489 - 497 (1991).

  42. Electronic States of Solid C60: Symmetries and Photoionization Cross Sections.
    P. J. Benning, D. M. Poirier, N. Troullier, J. L. Martins, J. H. Weaver, R. E. Haufler, L. P. F. Chibante, and R. E. Smalley, Phys. Rev. B - Rapid Commun. 44, 1962 - 1965 (1991).

  43. Band Dispersion and Empty Electronic States in Solid C60: Inverse Photoemission and Theory.
    M. B. Jost, N. Troullier, D. M. Poirier, J. L. Martins, J. H. Weaver, L. P. F. Chibante, and R. E. Smalley, Phys. Rev. B - Rapid Commun. 44, 1966 - 1969 (1991).

  44. Structural Properties of SiO2 in the Stishovite Structure.
    N. R. Keskar, N. Troullier, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. B 44, 4081 - 4088 (1991).

  45. Electronic Properties of alpha-Quartz Under Pressure.
    N. Binggeli, N. Troullier, J. L. Martins and J. R. Chelikowsky, Phys. Rev. B 44, 4771 - 4777 (1991).

  46. The Nature of the Interactions of Poly (Methyl Methacrylate) Oligomers with an Aluminum Surface.
    J. Scott Shaffer, A. K. Chakraborty, M. Tirrel, H. T. Davis, and J. L. Martins, J. Chem. Phys. 95, 8616 - 8630 (1991).

  47. ``Buckyballs'': Electronic Structure and Superconductivity.
    J. L. Martins, Europhysics News (invited) 23, 31 - 33 (1992).

  48. Metallic and Insulating Phases of LixC60, NaxC60, and RbxC60.
    C. Gu, F. Stepniak, D. M. Poirier, M. B. Jost, P. J. Benning, Y. Chen, T. R. Ohno, J. L. Martins, J. H. Weaver, J. Fure, and R. E. Smalley, Phys. Rev. B 45, 6348 - 6351 (1992).

  49. Simulation of Si Clusters via Langevin Molecular Dynamics with Quantum Forces.
    N. Binggeli, J. L. Martins and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 - 2959 (1992).

  50. Energy versus Free Energy Conservation in First Principles Molecular Dynamics.
    R. M. Wentzcovitch, J. L. Martins, and P. B. Allen, Phys. Rev. B 45, 11372 - 11374 (1992).

  51. Electronic Structure of Neutral and Charged C60 Clusters.
    V. de Coulon, J. L. Martins, and F. Reuse, Phys. Rev. B 45, 13671 - 13675 (1992).

  52. Structural and Electronic Properties of C60.
    N. Troullier and J. L. Martins, Phys. Rev. B 46, 1754 - 1765 (1992).

  53. Structural and Electronic Properties of KnC60.
    J. L. Martins and N. Troullier, Phys. Rev. B 46, 1766 - 1772 (1992).

  54. Energetics of Interplanar Binding in Graphite.
    M. C. Schabel and J. L. Martins, Phys. Rev. B 46, 7185 - 7188 (1992).

  55. Superconductivity in M3C60.
    J. L. Martins, in Physics and Chemistry of Finite Systems: From Clusters to Crystals p. 485 -491, edited by P. Jena, S. N. Khanna, and B. K. Rao, NATO ASI Series C, Vol. 374 (Kluwer, Dordrecht, 1992).

  56. Electronic Structure of CaxC60 Fullerides.
    Y. Chen, D. M. Poirier, M. Jost, C. Gu, T. R. Ohno, J. L. Martins, J. H. Weaver, L. P. F. Chibante, and R. E. Smalley, Phys. Rev. B - Rapid Commun. 46, 7961 - 7964 (1992).

  57. Ab Initio Molecular Dynamics with Variable Cell Shape: Application to MgSiO3.
    R. M. Wentzcovitch, J. L. Martins, and G. D. Price, Phys. Rev. Lett. 70, 3947 - 3950 (1993).

  58. Electronic Properties of K doped C60(111): Photoemission and Electron Correlation.
    P. J. Benning, F. Stepniak, D. M. Poirier, J. L. Martins, J. H. Weaver, L. P. F. Chibante, and R. E. Smalley, Phys. Rev. B 47 , 13843 - 13847 (1993).

  59. Fullerenos: Uma Nova Família de Compostos do Carbono.
    J. L. Martins, Gazeta de Física 16, (2) 2 - 8 (1993).

  60. First Principles Molecular Dynamic Simulation of Liquid Rubidium.
    B. J. C. Cabral and J. L. Martins, Journal of Molecular Structure (Theochem) 330, 273 - 277 (1995).

  61. First Principles Molecular Dynamic of Liquid Cesium and Rubidium.
    B. J. C. Cabral and J. L. Martins, Phys. Rev. B 51, 872 - 877 (1995).

  62. Structural Phase Transformations of Aluminum Arsenide.
    P. E. Van Camp, V. E. Van Doren and J. L. Martins, Proceedings of the 22nd International Conference on The Physics of Semiconductors, edited by D. J. Lockwood, Vol. 1, p. 181 (World Scientific, Singapore, 1995).

  63. High Pressure Properties of the Alkaline-Earth Sulphides.
    P. E. Van Camp, V. E. Van Doren and J. L. Martins, Phys. Stat. Sol. (b) 190, 193 (1995).

  64. Superconductivity in Alkali Fullerides.
    J. L. Martins, in Quantum Theory of Real Materials, p. 503 - 514, Ed. by J. R. Chelikowsky and S. G. Louie (Kluwer, Boston, 1996).

  65. Stability of NanPb (n < 7) Clusters: A First Principles Molecular Dynamics Study.
    L. C. Balbas and J. L. Martins, Phys. Rev. B 54, 2937 - 2940 (1996).

  66. Electronic Structure and Pressure Dependence for some Ternary Calcium Nitrides.
    P. R. Vansant, P. E. Van Camp, V. E. Van Doren and J. L. Martins, Phys. Stat. Sol. (b) 198, 87 - 91 (1996).

  67. Prémio Nobel da Química de 1996: Descoberta do C60.
    J. M. Pacheco and J. L. Martins, Gazeta de Física 19, (4) 16 - 17 (1996).

  68. High Pressure Phases of Magnesium Selenide and Magnesium Telluride.
    P. E. Van Camp, V. E. Van Doren and J. L. Martins, Phys. Rev. B 55, 775 - 779 (1997).

  69. Valence Force Field Model for Graphene and Fullerenes.
    C. Lobo and J. L. Martins, Z. Phys. D 39, 159 - 164 (1997).

  70. Metric tensor as the Dynamical Variable for Variable-Cell-Shape Molecular Dynamics.
    I. Souza and J. L. Martins, Phys. Rev. B 55, 8733 - 8742 (1997).

  71. Ab-Initio Pseudopotential Calculations of Photo-Response of Metal Clusters.
    J. M. Pacheco and J. L. Martins, J. Chem. Phys. 106, 6039 - 6044 (1997).

  72. First Principles Calculation of the Dipole Moment of Small Mixed Ge/Te Semiconductor Clusters.
    L. C. Balbas, A. Rubio, and J. L. Martins, Z. Phys. D 40, 182 - 185 (1997).

  73. Pressure Induced Phase Transitions in Silver Halides.
    G. S. Nunes, P. B. Allen, and J. L. Martins, Phys. Rev. B 57, 5098 - 5105 (1998).

  74. Electronic Structure of Silver Halides.
    G. S. Nunes, P. B. Allen, and J. L. Martins, Solid State Commun. 105, 377 - 380 (1998).

  75. Variational-Cell-Shape-Based Structural Optimization applied to Calcium Nitrides.
    P. R. Vansant, P. E. Van Camp, V. E. Van Doren, and J. L. Martins, Phys. Rev. B 57, 7615 - 7620 (1998).

  76. First Principles Molecular Dynamics of Liquid Li-Na Alloy.
    B. J. C. Cabral and J. L. Martins, Journal of Molecular Structure (Theochem) 463, 145 - 149 (1998).

  77. Ab Initio Studies of the Structural Properties of Solid Cubane.
    S. L. Richardson and J. L. Martins, Phys. Rev. B 58, 15307 - 15309 (1998).

  78. Micro-magnetic Simulation with N1.5 Scaling.
    F. Ribeiro, P. P. Freitas and J. L. Martins, J. Appl. Phys. 85, 5810 - 5812 (1999).

  79. Homocoordination Preference in NaCs and LiNa Liquid Alloys by First Principles Molecular Dynamics.
    B. J. C. Cabral and J. L. Martins, J. Chem. Phys. 111, 5067 - 5072 (1999).

  80. Applications of Density Functional Theory to Semiconductors.
    J. L. Martins, in Density Functional Theory ed. by P. Geerlings, F. de Proft, and W. Langenaeker, p. 217 - 226, (VUB University Press, Brussels, 1999).

  81. A Plane-Wave Pseudopotential Description of Charged Clusters.
    F. Nogueira, J. L. Martins and C. Fiolhais, Eur. Phys. J. D. 9, 229 - 233 (1999).

  82. Density Functional Calculations on the Structure of Crystalline Urea under High Pressures.
    M. S. Miao, V. E. Van Doren, C. Van Alsenoy, J. L. Martins, Chem. Phys. Lett. 316, 297 - 302 (2000).

  83. Parallelization of a Density Functional Program for Monte-Carlo Simulation of Large Molecules.
    J. M. Pacheco and J. L. Martins, Lecture Notes in Computer Science, 1981, pag. 230 ed. by J.M.L.M. Palma, J. Dongarra, V. Hernández (Springer, Heidelberg, 2001).

  84. Monte Carlo Simulations with First-Principles Energies.
    J. L. Martins and J. M. Pacheco, Density Functional Theory and its Applications to Materials, AIP Conference Proceedings, 577, p. 166, ed. by V. E. Van Doren, K. Van Alsenoy and P. Geerlings (AIP, New York, 2001).

  85. Evaluation of Exchange-Correlation Energy, Potential, and Stress.
    L. C. Balbas, J. L. Martins, and J. M. Soler, Phys. Rev. B 64, 165110 (2001).

  86. Density Functional Calculations of the Structure of Crystalline Polyethylene under High Pressures.
    M. S. Miao, M.-L. Zhang, V. E. Van Doren, C. Van Alsenoy, and J. L. Martins, J. Chem. Phys. 115, 11317 - 1132 (2001).

  87. Micromagnetic Simulation for Tunnel Junctions with Synthetic Antiferromagnetic Pinned Layers Annealed at Different External Fields.
    Y. Liu, Z. Zhang, Z. Zhang, P. P. Freitas, and J. L. Martins, J. Appl. Phys. 91 , 8296 - 8298 (2002).

  88. First-principles study of the possibility of condensed phases of endohedral silicon cage clusters.
    J. M. Pacheco, G. K. Gueorguiev, and J. L. Martins, Phys. Rev. B 66 , 033401 (2002).

  89. Ab-initio Molecular Dynamics of Liquid K-Tl.
    B. J. C. Cabral and J. L. Martins, J. of Non-Cryst. Solids 312 , 69-73 (2002).

  90. Current-Induced Magnetization Switching in Magnetic Tunnel Junctions.
    Y. Liu, Z. Zhang, Z. Zhang, P. P. Freitas, and J. L. Martins, Appl. Phys. Lett. 82 , 2871 - 2873 (2002).

  91. Current-Induced Switching in Low Resistance Magnetic Tunnel Junctions.
    Y. Liu, Z. Zhang, J. Wang, P. P. Freitas, and J. L. Martins, J. Appl. Phys. 93 , 8385 - 8387 (2003).

  92. Continuous Thin Barriers for Low-Resistance Spin-Dependent Tunnel Junctions.
    J. Wang, Y. Liu, P. P. Freitas, E. Snoeck, and J. L. Martins, J. Appl. Phys. 93 , 8367 - 8369 (2003).

  93. Density-functional Study of Nonmolecular Phases of Nitrogen: Metastable Phase at Low Pressure.
    M. M. G. Alemany and J. L. Martins, Phys. Rev. B 68 , 024110 (2003).

  94. Density-functional Studies of High-pressure Properties and Molecular Dissociations of Halogen Molecular Crystals
    M. S. Miao, V. E. Van Doren, and J. L. Martins, Phys. Rev. B 68 , 094106 (2003).

  95. First-principles Norm-conserving Pseudopotential with Explicit Incorporation of Semicore States
    C. S. Loia, J. M. Pacheco and J. L. Martins, Phys. Rev. B 68 , 155111 (2003).

  96. First-principles Molecular Dynamics of Liquid Rubidium at Low Density.
    M. M. G. Alemany, J. L. Martins and B. J. C. Cabral, J. of Non-Cryst. Solids 347 , 100-105 (2004).

  97. An Effective Three-Dimensional Micromagnetic Method and Its Application to Magnetic Tunnel Junctions.
    Y. Liu, Y. Chen, Y. Yang, H. Chen and J. L. Martins, Chinese Phys. Lett. 22 , 1270 (2005).

  98. Os limites da miniaturização.
    J. L. Martins, Público, 11 de Dezembro de 2005.

  99. Study of synthetic ferrimagnet-synthetic antiferromagnet structures for magnetic sensor application
    A. Guedes, M. J. Mendes, P. P. Freitas, and J. L. Martins, J. Appl. Phys. 99 , 08B703 (2006).

  100. Stability analysis of a bulk material built from silicon cage clusters: A first-principles approach.
    C. L. Reis, J. L. Martins, and J. M. Pacheco, Phys. Rev. B 76 , 233406 (2007).

  101. Relaxation of atomic orbitals in a plane-wave basis.
    C. L. Reis and J. L. Martins, Phys. Rev. B 89 , 165102 (2014).