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Research Activities in the FLEUR Group

Application of the Method

At present we use the FLEUR code basically for systems, which involve open structures in combination with atoms which have localized electron wavefunctions and magnetic materials. We perform total energy and force calculations for the following systems:
  1. Transition metal surfaces.
  2. Ultrathin magnetic films.
  3. Magnetic surface alloys.
  4. Magnetic multilayers.
  5. Transition metal silicides.
  6. Magnetism at stepped surfaces.
  7. Magnetic wires.
  8. Inert gas adsorbate systems.
The properties we investigate are:
  1. The electronic structure, spin resolved bandstructure, surface and interface states, exchange splitting.
  2. The magnetism and magnetic structure of ultrathin films.
  3. The atomic structure and stability of ultrathin films (magnetically driven relaxations and reconstructions).
  4. Non-collinear magnetism of bulk and surfaces.
  5. Spin-Orbit related effects in magnetic films and surfaces.
  6. Scanning-tunneling Spectroscopy and Topography at metal surfaces.
  7. Spin-resolved STM.
  8. STM of non-collinear magnetic structures.
  9. Surfaces under the influence of electric fields.
  10. Hyperfine interactions in transition metal films and multilayers.
In the future, we hope to investigate:
  1. Possible materials for use in spin-electronics.
  2. Magnetic tunnel junctions.
  3. Metal oxides such as MgO.
  4. Growth problems at ultrathin films.

Methodological Developments

We have recently implemented the following methodological developments into the FLEUR code:
  1. Magnetic relativistic (including spin-orbit interaction) effects.
  2. The vector-spin density formalism.
  3. Both k-point and eigenvalue problem parallelization.
  4. Non-collinear magnetism, spin-spiral and constraint fields.
  5. Local orbitals and the APW+lo method.
  6. The ability to apply a static planar E-field.
  7. Extension to general symmetries.
  8. LDA+U.
In collaboration with several groups we are at present developing the following (or hope to start doing so in the near future):
  1. Screened or exact exchange methods.
  2. Semi-infinite FLAPW for transport problems.
  3. Calculation of the stress tensor.
Part of this development is also put forward within the context of the EU-funded TMR-network (ERB-4061-PL-97-0077) (see also TMR2): Electronic structure calculations of materials properties and processes for industry and basic sciences within which we are already exploring new algorithms for example for an iterative solution of the eigenvalue problem and algorithms for high-performance parallel computers such as Cray T3E and on workstations.

 

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