High-Pressure and Electronic Band Structure Studies on Mo $$_{2}$$ BC.

In this work, high-pressure electrical resistivity measurements and electronic structure analysis on the intermetallic Mo $$_{2}$$ BC system are presented. Electrical resistivity measurements up to about 5 GPa using a diamond anvil cell on Mo $$_{2}$$ BC revealed that $$T_\mathrm{{c}}$$ decreases in a non-monotonic way. Using Linearized Augmented Plane Wave method based on Density Functional Theory, we investigate the changes in the electronic structure of this compound as a function of pressure. The states at the Fermi level mainly come from the d orbitals of molybdenum atoms. As the pressure increases, the band width is enhanced and the total density of states at the Fermi level decreases. The Fermi surface for this compound possesses a two-dimensional character which prevails under an applied pressure of about 10 GPa. The results are compared with the chemical pressure effects on $$T_\mathrm{{c}}$$ induced by the gradual and non-simultaneous elimination of B and C in the compound. [ABSTRACT FROM AUTHOR]