First-principles study of structural, elastic, electronic, lattice dynamic and optical properties of XN (X=G<inf>a</inf>, Al and B) compounds under pressure

Abstract

We have applied the pseudo-potential plane wave method to study the structural, elastic, electronic, lattice dynamic and optical properties of GaN and AlN in the wurtzite lattice and BN with zinc-blende structure. We have found that all elastic constants depend strongly on hydrostatic pressure, except for C44 in wurtzite AlN and GaN that shows a weaker dependence. AlN and GaN present a direct band gap Γ-Γ, whereas BN has an indirect band gap Γ-X. The indirect Γ-K band gap in AlN occurs at about 35 GPa. The top of the valence bands reflects the p electronic character for all structures. There is a gap between optical and acoustic modes only for wurtzite phases AlN and GaN. All peaks in the imaginary part of the dielectric function for the wurtzite lattice GaN and AlN move towards lower energies, while those in the zinc-blende BN structure shift towards higher energies with increasing pressure. The decrease of the static dielectric constant and static refractive index in zinc-blende BN is weaker and it can be explained by its higher elastic constants. © 2011 The Royal Swedish Academy of Sciences.