Electronic structure and bulk properties of MB6 and MB12 borides

Abstract

Ab initio band structure calculations are carried out for the higher borides MB6 and MB12. High-precision measurements of the elastic constants are performed for the compounds ZrB12, HoB12, ErB12, TmB12, LuB12, YB6 and LaB6 at low temperatures. The bulk properties of the borides are analyzed on the basis of the calculated equations of states and balanced crystal orbital overlap populations. Our calculations indicate that hexaborides with divalent metals, CaB6, SrB6, BaB6, and YbB6, are semiconductors with small energy gaps. The metallic MB6 hexaborides with trivalent M atoms are found to possess larger bulk moduli values. For dodecaborides the bulk moduli are found to be higher for MB12 with increased filling of the conduction band (ZrB12, HfB12, UB12) in comparison with M3+B12 compounds. The total energy calculations for different magnetic configurations in YbB12 point to the possibility of antiferromagnetic coupling between Yb3+ ions.