Effective band structure of Ru-doped BaFe2As2

6th Young Researcher Meeting, L'Aquila 2015

Reticcioli, M.^1,2 ; Profeta, G.^2 ; Franchini, C.^1 ; Continenza, A.^2

Computational Materials Physics, University of Wien, Universitätsring 1, Wien

1010, Austria^1

Department of Physical and Chemical Sciences, University of l'Aquila, Via Vetoio, Coppito (AQ)

67100, Italy^2

关键词: Ab initio calculations;    Angle resolved photoemission spectroscopy;    Brillouin zones;    Complex band structures;    Electronic band structure;    Projection schemes;    Superconducting compounds;    Unfolding procedures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/689/1/012027/pdf
DOI  :  10.1088/1742-6596/689/1/012027

来源: IOP

【 摘 要 】

The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe2As2superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.