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Optical Properties of Mo and Nb Calculated from APW Band Structures

1977; Physical Society of Japan; Volume: 42; Issue: 6 Linguagem: Inglês

10.1143/jpsj.42.1906

1347-4073

Jirô Yamashita, Yasunori Kubo, Shinya Wakoh,

Advanced Chemical Physics Studies

APW band calculation is used to calculate both the real and imaginary parts of the dielectric function and the energy-loss function for two transition metals Mo and Nb. The Xα-self-consistent potential is slightly modified to be different for dγ- and d ε -states. As a result, observed shapes and sizes of the Fermi surfaces are well reproduced by the band calculation. Calculations of the dielectric functions and the energy-loss functions show good agreement with the experimental data.