Normal and superconducting state properties of B-doped diamond from first-principles

Abstract

In this paper we give a theoretical description of the superconducting and normal-state properties of hole-doped diamond based on ab initio calculations. Our aim is to provide a useful reference to compare the theoretical predictions with the experimental data. We also discuss the advantages and drawbacks of the virtual crystal approximation (VCA), which we adopted to model the boron doping, comparing our results with supercell calculations.