The influence of muffin-tin approximation on energy band gap

The influence of muffin-tin approximation on energy band gap was studied using LMTO-ASA (Linear Muffin-Tin Orbital-Atomic Sphere Approximation) approach. Since the diverse data are available for LaX(X=N, P, As, Sb), they are presented in our research as an example in order to test the reliability of our results. Four groups of muffin-tin radii were chosen, they were the fitted muffin-tin radii based on the optical properties of the crystals (the first), 1 : 1 for La : X(the second), 1.5 : 1 for La : X(the third), and a group of radii derived by making the charge in the interstitial space to be zero(the fourth). The results show that the fitted muffin-tin radii (the first group) give the best results compared with experimental values, and the predicted energy band gaps are very sensitive to the choice of muffin-tin radius in comparison with the other groups. The second and the third delivered results somewhere in between, while the fourth provided the worst results compared with the other groups. For the same crystal, with the increase of muffin-tin radius of lanthanum, the calculated energy band gaps decreased, going from semi-conductor to semimetal. This again clearly indicated the sensitivity of energy band structure on muffin-tin approximation.