Birefringence, linear and nonlinear second-order optical susceptibilities of a noncentrosymmetric chalcopyrite compound HgGa2S4

0342938 - ÚVGZ 2011 RIV GB eng J - Článek v odborném periodiku
Reshak, Ali H - Auluck, S. - Kityk, I. V.
Birefringence, linear and nonlinear second-order optical susceptibilities of a noncentrosymmetric chalcopyrite compound HgGa2S4.
Current Opinion in Solid State & Materials Science. Roč. 1, č. 125 (2009), s. 14-18. ISSN 1359-0286. E-ISSN 1879-0348
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: generalized gradient approximation
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 4.000, rok: 2009

We present the results of the ab initio theoretical study of the linear and nonlinear optical susceptibilities for the HgGa2S4 single crystals using the all electron full potential-linearized augmented plane wave (FPLAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. We have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure and optical susceptibilities calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). The optical properties are analyzed, and the origin of some of the spectral peaks is discussed in terms of the calculated electronic band structure.
Trvalý link: http://hdl.handle.net/11104/0185539