Phys. Rev. B 60, 8610–8615 (1999)Optical properties and band structure of 2H-WSe2Received 14 September 1998; revised 19 November 1998; published in the issue dated 15 September 1999 We have calculated the electronic band structure of 2H-WSe2, within the local-density approximation using the linear muffin-tin orbital method in the atomic sphere approximation as well as the full potential linear augmented plane-wave (FPLAPW) method. Using the self-consistent potentials, we have calculated the frequency dependent anisotropic dielectric functions ε‖(ω) and ε⊥(ω) corresponding to the electric field parallel and perpendicular to the c axis. The results of these calculations are compared with experimental data and show better agreement for the FPLAPW calculation. We have included the spin-orbit coupling in the calculation of the frequency dependent dielectric function using the FPLAPW and find the effect to be small. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.8610
DOI:
10.1103/PhysRevB.60.8610
PACS:
78.20.Ci, 71.20.Nr, 71.20.Ps
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