Unified cluster-based description of valence bands in AlIr, RuAl2, RuGa3 and Al_TM quasicrystalline approximants

13th International Conference on Quasicrystals

Kitahara, K.^1 ; Takagiwa, Y.^1,2 ; Kimura, K.^1

Department of Advanced Materials Science, University of Tokyo, Kashiwanoha, Kashiwa

277-8561, Japan^1

National Institute for Materials Science, Sengen, Tsukuba

305-0047, Japan^2

关键词: Antibonding;    Approximants;    Between clusters;    Cluster-based;    Conduction state;    Quasicrystalline;    Wannier functions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/809/1/012014/pdf
DOI  :  10.1088/1742-6596/809/1/012014

来源: IOP

【 摘 要 】

Formation of the valence bands in AlIr, RuAl2and RuGa3was analysed on the basis of Wannier functions. It was sufficient to consider nine (s-, p- and d-like) Wannier functions per cluster centred on each transition metal for describing the valence bands. As in the case of Al-Cu-Ir quasicrystalline approximant, which we reported previously [Kitahara K, Takagiwa Y and Kimura K 2015 J. Phys. Soc. Jpn. 84 014703-1-8], covalent bonds between clusters form where the distance between neighbouring clusters is about 0.3 nm, making conduction states as antibonding functions. sp3d2-, sp3- and py-like Wannier functions are used for the covalent bonds in AlIr, RuAl2and RuGa3, respectively.