The basic module: FLEUR
The FLEUR code allows you to investigate structural, electronic and magnetic properties of periodic systems, in bulk (3D), film (2D) and wire (1D) geometry. Furthermore, it provides the necessary input for the calculation of non-periodic systems (semi-infinite crystals or transport geometries) within the G-Fleur code, or for the calculation of excited state properties.
FLEUR is based on density functional theory (DFT) and is an implementation of the full-potential linearized augmented planewave (FLAPW) method, which
- is a highly-precise all electron method
- has a basis set equally suited for open and close-packed systems
- is suitable for elements from the whole periodic table
Among other things, FLEUR allows to calculate
- structural and magnetic ground state properties
- electronic properties like bandstructures, densities of states etc.
- charge densities, field gradients, or hyperfine fields
Although FLEUR calculations can be performed for all kinds of materials, it is especially suited for:
- magnetic systems (collinear or non-collinear)
- open systems (surfaces, wires, nanostructures)
- transition metals, lanthanides, actinides