Electronic properties

Density functional theory simulations can be performed to evaluate electronic properties, in terms of band structure (occupied and unoccupied states, energy band-gaps, spin resolved or not, resolved by atomic and orbital character, including or not relativistic effects, etc), total and partial (i.e. atomical- or orbital-resolved) density of states, Fermi surfaces, crystal-field splittings, charge- and spin-density plots, spin-textures, charge/orbital ordering patterns, etc. Other available features include band line-up occurring at interfaces and  surface band structures.

ENERGY MAP: Band-structure plot (projected in the kx-ky plane) of the Valence Band Maximum in [111] Bi-based heterostructures. Color bar denotes energy (in eV).

ENERGY MAP: Band-structure plot (projected in the kx-ky plane) of the Valence Band Maximum in [111] Bi-based heterostructures. Color bar denotes energy (in eV).

CHARGE DENSITY PLOT: Charge density isosurface of [111] Bi-based heterostructures of the Valence Band Maximum at K-point.

CHARGE DENSITY PLOT: Charge density isosurface of [111] Bi-based heterostructures of the Valence Band Maximum at K-point.

SPECTRAL FUNCTION: Bulk spectral functions (top panel) and relative surface spectral functions (bottom panel) for PbxSn1−xTe alloys. In the upper panel, the red (blue) color highlights the cation (anion) character; in the lower panel the color scale measures the intensity (in states/eV)

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