Much of the work on this course will be spent on projects: literature projects, computer projects "exercise projects", "double projects", "grand project" (two-week project for the 4 p course in the "classic" style; however, we can discuss other combinations of activities also here). When you have decided on a project, sign up on our electronic sign-up list.

Look up the booking list to see when the corresponding supervisor (default on literature projects: BL) is available for a brief introduction. Supervisors: Shiwu Gao (SG), Elsebeth Schroder (ES) and Per Hyldgaard (PH).

Suggestions for literature projects:

  1. Trends in cohesive energies of transition metals and sp-element binary compounds (Phys. Rev. B 27, 2005 (1983)).
  2. Trends in cohesive energies of 3d-transition-metal calcides and nitrides with NaCl structure (Phys. Rev. B 43, 14400 (1991)).
  3. Trends in cohesive energies of 4d-transition-metal calcides and nitrides with NaCl structure (Phys. Rev. B 45, 11557 (1992)).
  4. Why do most atoms, almost no molecules, and few solids exhibit a magnetic moment? (Physics World Dec. 1993, 24 (1993)).
  5. Off-center atomic displacements in Zinc-blende semiconductors (Phys. Rev. Lett. 70, 1639 (1993)).
  6. Origin of ferreoelectricity in perovskite oxides (Nature 358 136 (1992)).
  7. Trends in electronic structure of metallic compounds and alloys (Solid State Physics 33, 83 (1978)).
  8. Alloys by design (Physics World Nov. 1992, 35 (1992)).
  9. Issues and opportunities in materials research (Physics Today Oct. 1992, 24 (1992)).
  10. Local moments of 3d, 4d, and 5d atoms at Cu and Ag (001) surfaces (Solid State Commun. 92, 755 (1994)).
  11. Local Bonding Trends in Transition Metal Cohesion (Phys. Rev. Lett. 70, 3959 (1993)).
  12. Is Computational Materials Science Overrated? (Article by R. LeSar and D. C. Chrzan in Materials Today (1999), p. 21).
  13. Computational design oof direct-bandgap semiconductors that lattice-match silicon (Nature 409, 69 (2001)).
  14. Tetragonal Crystalline Carbon Nitrides: Theoretical Predictions (Phys. Rev. Lett. 86, 652 (2001)).
  15. Computational Design of Hierarchically Structured Materials (Science 277 (1997) 1237).
  16. Marshall Stoneham: Model solutions? The status of materials modelling (Europhysics News, Jan/Feb 2001, p. 17).
  17. Role of computational materials science (S. Yip, Nature Materials 2 (2003) 3).
  18. The periodic table of elements on the bottom floor of Kemihuset (PH and ES)
  19. Material-kunskap: Periodiska systemet. (ES)
  20. ...


    Suggestions for computer projects:

    • Simulations for solid-state physics, general comments and computer exercises (Ising model, Burger's vector, ...) (SG). Instructions and software can be found at the Solid State Simulation homepage ->.
    • Atomic calculations to illustrate (i) exchange and correlation and (ii) promotion of atoms to form molecular and solid bonds (e.g. hybridization) (SG?).
    • Full-potential LAPW method, and application to solids and surfaces, and interfaces (SG).
    • Car-Parrinello molecular dynamics (CPMD), and with applications to biomaterial simulations (SG).
    • Parallel computing and applications to material simulations (SG).
    • Kinetic Monte Carlo simulations of growth (AH?).
    • Electron-Structure Calculations with Pseudopotentials and Planewaves, Dacapo (ES).
    • Elektronstruktur-beräkningar: Elasticitetskonstanter för en metal (Al, Mg,...) - "dacapo"(ES).
    • Molekyldynamik-beräkningar: protein med vatten - "Gromacs"(ES).

    Textansvarig: Bengt Lundqvist