NDLI: Single-crystal growth and electronic structure of Tl3PbCl5, a prospective nonlinear optical material

Content Provider	IEEE Xplore Digital Library
Author	Atuchin, V.V. Khyzhun, O.Y. Bekenev, V.L. Parasyuk, O.V. Kityk, A.V.
Copyright Year	2012
Description	Author affiliation: Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Russia (Atuchin, V.V.) \|\| Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, Ukraine (Khyzhun, O.Y.; Bekenev, V.L.) \|\| Department of General and Inorganic Chemistry, Volyn National University, Ukraine (Parasyuk, O.V.) \|\| Faculty of Electrical Engineering, Częstochowa University of Technology, Poland (Kityk, A.V.)
Abstract	High-quality Tl3PbCl5 single crystal has been grown employing the Bridgman-Stockbarger technique in a two-zone furnace. For the Tl3PbCl5 single crystal, X-ray photoelectron spectra for mechanically cleaned surface have been measured. To elucidate the electronic structure of Tl3PbCl5, the Korringa-Kohn-Rostoker method within coherent potential approximation (KKR-CPA) has been used to calculate total and partial densities of states of the constituent atoms. The KKR-CPA data reveal that the valence band of Tl3PbCl5 is dominated by contributions of the Cl 3p-like states. These states contribute mainly into the top and the central portion of the valence band with also significant contributions throughout the whole valence-band region of Tl3PbCl5. Furthermore, the Tl 6s-like states dominate at the bottom of the valence band of Tl3PbCl5, while the bottom of the conduction band is dominated by contributions of the Pb 6p*-like states.
Starting Page	16
Ending Page	19
File Size	593016
Page Count	4
File Format	PDF
ISBN	9781467325172
e-ISBN	9781467325202
DOI	10.1109/EDM.2012.6310215
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2012-07-02
Publisher Place	Russia
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Crystals Physics Lead Educational institutions Solids Spectroscopy Tl3PbCl5 Single-crystal growth electronic structure
Content Type	Text
Resource Type	Article

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