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