Ab initio studies of the structural, electronic, and optical properties of quaternary B x Al y Ga1–x–y N compounds

Abstract

Abstract Original first-principles calculations were performed to study the structural and electronic properties of quaternary B x Al y Ga1–x–y N compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.