Structural and electronic properties of LaN

Using two different first principle methods, the full potential linear augmented plane waves (FPLAPW) and a version of the full potential linear muffin-tin orbitals method (FPLMTO) which enables an accurate treatment of the interstitial regions, the structural properties of LaN are investigated. It predicts the possibility of an additional local minimum in the wurtzite (B4) phase, approximately like ScN and YN for which a second minimum for the hexagonal A3 phase was found. A competition between the rocksalt (B1) and the wurtzite (B4) as the ground state phase is found depending on whether LDA (local density approximation) or GGA (generalized gradient approximation) is used. The electronic properties are also discussed.