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| Title: | Ab initio calculations of the optical properties of crystalline and liquid InSb |
| Authors: | Sano, Haruyuki
Mizutani, Goro |
| Keywords: | InSb
Ab initio calculation
crystalline
liquid
optical properties |
| Issue Date: | 2015-11-04 |
| Publisher: | American Institute of Physics |
| Magazine name: | AIP Advances |
| Volume: | 5 |
| Number: | 11 |
| Start page: | 117110-1 |
| End page: | 117110-9 |
| DOI: | 10.1063/1.4935438 |
| Abstract: | Ab initio calculations of the electronic and optical properties of InSb were performed for both the crystalline and liquid states. Two sets of atomic structure models for liquid InSb at 900 K were obtained by ab initio molecular dynamics simulations. To reduce the effect of structural peculiarities in the liquid models, an averaging of the two sets of the calculated electronic and optical properties corresponding to the two liquid models was performed. The calculated results indicate that, owing to the phase transition from crystal to liquid, the density of states around the Fermi level increases. As a result, the energy band gap opening near the Fermi level disappears. Consequently, the optical properties change from semiconductor to metallic behavior. Namely, owing to the melting of InSb, the interband transition peaks disappear and a Drude-like dispersion is observed in the optical dielectric functions. The optical absorption at a photon energy of 3.06 eV, which is used in Blu-ray Disc systems, increases owing to the melting of InSb. This increase in optical absorption is proposed to result from the increased optical transitions below 2 eV. |
| Rights: | Haruyuki Sano and Goro Mizutani, AIP Advances, 5(11), 117110 (2015). © 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| URI: | http://hdl.handle.net/10119/12990 |
| Material Type: | publisher |
| Appears in Collections: | c10-1. 雑誌掲載論文 (Journal Articles)
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