Electronic band structures of binary skutterudites

• Published in: Journal of alloys and compounds Vol. 647; pp. 364 - 369
• Main Authors: Khan, Banaras, Aliabad, H.A. Rahnamaye, Saifullah, Jalali-Asadabadi, S., Khan, Imad, Ahmad, Iftikhar
• Format: Journal Article
• Language: English
• Published: 25.10.2015
• Subjects: Alloys; Band structure of solids; Band theory; Computational efficiency; Crystals; Density functional theory; Electronics; Mathematical analysis
• ISSN: 0925-8388
• DOI: 10.1016/j.jallcom.2015.06.018

The electronic properties of complex binary skutterudites, MX sub(3) (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Beckejhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds.