Ab-initio Calculations of Electronics, Transport and Related Properties of Hexagonal Chromium Disiliside (CrSi₂)

We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of chromium disiliside (CrSi₂) in hexagonal C40 crystal structure. Our computations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. As required the second DFT theorem, our calculation minimized the occupied energies, far beyond the minimization obtained with self-consistency with a single basis set, reach the ground state of the system. Our calculated, indirect band gap is 0.31 eV, at room temperature (using experimental lattice constants of a= 4.4276 Å and c= 6.368 Å). We discuss the energy bands, total and partial densities of states, and electron and hole effective masses.