Electronic structure and bulk properties of MB6 and MB12 borides
Ab initio band structure calculations are carried out for the higher borides MB 6 and MB 12.
High-precision measurements of the elastic constants are performed for the compounds Zr B
12, Ho B 12, Er B 12, Tm B 12, Lu B 12, YB 6 and La B 6 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, Ca B 6, Sr B 6, Ba B 6, and Yb B 6, are semiconductors with …
High-precision measurements of the elastic constants are performed for the compounds Zr B
12, Ho B 12, Er B 12, Tm B 12, Lu B 12, YB 6 and La B 6 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, Ca B 6, Sr B 6, Ba B 6, and Yb B 6, are semiconductors with …