First-principles study of the structural, electronic, magnetic and elastic properties of LaxGd1-xN alloys

Using the plane wave version of the full potential linear muffin-tin orbital (FPLMTO) method with the LSDA+U approach, which enables an accurate treatment of the interstitial regions, the structural, electronic, elastic, magnetic and optical properties of LaxGd1-xN ternary alloys for 0 ≤ x ≤ 1 are investigated. The lattice constant, bulk modulus, electronic band structures, density of state, magnetic moment and elastic properties such as the anisotropic factor, shear modulus, Young modulus and Poisson's ratio are calculated and discussed for (x = 0.25, 0.5 and 0.75). Our results agree well with the available data in literature.