Optical properties and band structure of 2HWSe2

Sangeeta Sharma, Claudia Ambrosch-Draxl, M. A. Khan, P. Blaha, and S. Auluck
Phys. Rev. B 60, 8610 – Published 15 September 1999
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Abstract

We have calculated the electronic band structure of 2HWSe2, 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.

  • Received 14 September 1998

DOI:https://doi.org/10.1103/PhysRevB.60.8610

©1999 American Physical Society

Authors & Affiliations

Sangeeta Sharma

  • Physics Department, University of Roorkee, Roorkee (UP) 247667, India

Claudia Ambrosch-Draxl

  • Institut für Theoretische Physik, University of Graz, A-8010 Graz, Austria

M. A. Khan

  • Institut de Physique et Chemie des Materiaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg, France

P. Blaha

  • Institut fur Technische Elektrochemie, Technische Universität Wien, A-1060 Wien, Austria

S. Auluck

  • Physics Department, University of Roorkee, Roorkee (UP) 247667, India

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Vol. 60, Iss. 12 — 15 September 1999

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