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Ab initio calculation; electronic structure; optical properties.

We have calculated the electronic density of states (DOS) and dielectric function for the ThX (X = P, As and Sb) using the linear muffin tin orbital method within atomic sphere approximation (LMTO–ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the available experimental data and we find a good agreement. The calculated optical conductivity for ThP and ThAs is increasing monotonically, while for ThSb a sharp peak has been found at 6.5 eV. Unfortunately there are no experimental data to compare with calculated optical properties, we hope our calculations will motivate some experimentalists.

S Kumar¹ S Auluck²

1. Physics Department, Institute of Engineering and Technology, M.J.P. Rohilkhand University, Bareilly 243 006, India
2. Department of Physics, Indian Institute of Technology, Roorkee 247 667, India

Published

January 2003