1135 Russian Physics Journal, Vol. 52, No. 11, 2009 PREDICTIVE SIMULATION OF THE OPTICAL PROPERTIES OF METAL-DIELECTRIC METAMATERIALS S. A. Belousov, 1,2 M. V. Bogdanova, 1 I. A. Valuev, 1 UDC 539.37.211 A. V. Deinega, 1 S. L. Eiderman, 1 A. A. Knizhnik, 1 I. Ya. Polischuk, 1,2 Yu. E. Lozovik, 1,3 B. V. Potapkin, 1 , 4 Yu. A. Uspenskii, 1,5 É. T. Kulatov, 1,5 A. A. Titov, 1 , 5 S. Zalyubovsky, 6 and B. Ramamurthi 6 A method of predictive simulation of the optical properties of photonic crystals has been developed. First- principle calculations of the optical properties have been performed for various materials over a wide temperature range. Absorption spectra have been calculated for tungsten opals with various geometric parameters. The influence of imperfections of a photonic crystal on its optical characteristics has been investigated. The calculation results agree with experimental data. Keywords: optics, metamaterials, photonic crystals, density functional method, finite difference time domain method, simulation. INTRODUCTION Metamaterials belong to a new family of materials whose properties are determined not only by the chemical composition, but also by the geometry on the micro- and nanoscale. Currently, alongside with nanocomposites, which possess high strength characteristics, metamaterials (photonic crystals, nanomembranes, etc.) showing unique optical, electric, and other physical properties are also actively investigated. Photonic crystals make possible selective (by frequency) control of emissive characteristics and production of optical filters, waveguides, and materials with negative refraction indices [1]. In developing metamaterials, it is required to analyze a great many configurations to choose the optimum geometry. Therefore, the development of numerical methods which would allow one to calculate the optical properties of metamaterials in relation to their geometry is an extremely urgent problem. Control of radiation by means of photonic crystals (PCs) is a promising area in photonics. In particular, PCs of the log-piles type were investigated at Sandia Laboratories [2–4] with the purpose of attaining high selectivity of the radiation of metal photonic crystals in the near-IR range with simultaneous strong suppression of the radiation in the mid-IR range (<20 μm). In this work it has been shown that for this type of PC the radiation in the mid-IR range is strongly suppressed because of the presence of a full photonic bandgap (3D PBG) in the PC spectrum. However, the quality of the full photonic bandgap degrades with increasing temperature because of the enhancement of absorption in tungsten [5, 6], resulting in low selectivity of the radiation at high temperatures. The goal of the work presented here was to develop a consistent method for simulating the properties of photon metamaterials which would predict both the material properties of metamaterial components under given conditions and the optical properties of a metamaterial and their relation to structure. We approved the method by solving the problem 1 Kintech Lab Ltd, Moscow, Russia; 2 Russian Research Center Kurchatov Institute, Moscow, Russia; 3 Institute for Spectroscopy, RAS, Troitsk, Moscow region, Russia; 4 Institute of Hydrogen Power and Plasma Technologies of the Russian Research Center Kurchatov Institute, Moscow, Russia, e-mail: potapkin@hepti.kiae.ru; 5 P. N. Lebedev Physical Institute of the Russian Academy of Science, Moscow, Russia; 6 GE Global Research, Niskayuna, NY, USA. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 20–27, November, 2009. Original article submitted September 16, 2009. 1064-8887/09/5211-1135 ©2009 Springer Science+Business Media, Inc.