Ab initio calculations of the electronic, linear and nonlinear optical properties of zinc chalcogenides

0098071 - ÚVGZ 2008 RIV NL eng J - Článek v odborném periodiku
Reshak, Ali H
Ab initio calculations of the electronic, linear and nonlinear optical properties of zinc chalcogenides.
[O začátku výzkumu strukturálních, elektronických a optických vlastností zinc chalcogenides.]
Physica B-Condensed Matter. Roč. 388, 1-2 (2007), s. 34-42. ISSN 0921-4526. E-ISSN 1873-2135
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: BAND-STRUCTURE CALCULATION
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 0.751, rok: 2007

We report calculations of the electronic, linear and nonlinear optical properties of ZnX (X = S, Se, Te) compounds using the full potential linear augmented plane wave (FP-LAPW) method. We present results for the band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical response. Our calculations show that the energy band gap of these compounds decreases when S is replaced by Se and Se by Te. This can be attributed to the increase in the bandwidth of the conduction bands. Our calculated epsilon(2)(omega) shows good agreement with the experimental data. We find that the intra- and inter-band contributions of the second harmonic generation increase when moving from S to Se to Te. The smaller energy band gap compounds have larger values of chi((2))(123)(0) in agreement with the experimental measurements and other theoretical calculations. (c) 2006 Elsevier B.V. All rights reserved.

Zkoumali jsme elektronické, lineární a nelineární optické vlastnosti směsi ZnX s použitím metody rozšířených rovinných vln.
Trvalý link: http://hdl.handle.net/11104/0157072