Structural and electronic properties of III–V scandium compounds

We present calculations of the structural, and electronic properties of the scandium compounds ScX (X=N, P, As and Sb). They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT), employing the first-principles, full potential-linearized augmented plane wave (FPLAPW) method. Bulk properties, including lattice constants, bulk moduli and derivatives, cohesive energies, and band structure are reported in both NaCl (B1) and CsCl (B2) structures. The transition pressure for the NaCl-type to CsCl-type is calculated to be about 364.32, 245.61, 92.40 and 39.78 GPa for ScN, ScP, ScAs and ScSb, respectively. We show that our results are in agreement with the available experimental data and the first-principles theoretical studies.