Reshak, A. H. and Chen, X. and Kamarudin, H. and Chen, Y. and Auluck, S. (2015) Non-centrosymmetric LiBaB9O15 single crystal: growth and characterization. Indian Journal of Physics, 89 (9). 923-929. ISSN 0019-5480

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Abstract

The non-centrosymmetric LiBaB9O15 single crystal was synthesized by employing high-temperature solution reaction methods at 830 degrees C. Single-crystal X-ray diffraction analysis showed that it crystallized in the non-centrosymmetric space group R3c, with cell dimensions a = 10.973(1) angstrom , c = 17.049(2) angstrom , Z = 6 and V = 1777.8(3) angstrom(3), having 3D frameworks consisting of [B(3)O7](5-) groups bridged by O atoms, with channels occupied by Li+ and Ba2+ cations. The atomic positions taken from X-ray diffraction data were optimized by minimizing the forces acting on the atoms. From the relaxed geometry, the electronic structure and the chemical bonding were determined and various spectroscopic features were calculated and compared with experimental data. The state-of-the-art all-electron full-potential linearized augmented plane wave method within the Ceperley-Alder local density approximation and the gradient approximation was used to solve the Kohn-Sham density functional theory equations. Very good agreement between the measurements and the calculations was found. The calculated effective mass ratio of heavy holes (m*(hh)/m(e)), light holes (m*(lh) = m(e)) and (m*(lh)/m(e)) electrons was 0.4670, 0.0973 and 0.0120, respectively.

Item Type:	Article
Uncontrolled Keywords:	Electronic materials; Inorganic compounds; Optical materials; Crystal growth; X-ray diffraction; Crystal structure; Optical properties
Subjects:	Physics
Divisions:	UNSPECIFIED
Depositing User:	Dr. Rajpal Walke
Date Deposited:	06 Oct 2016 05:45
Last Modified:	06 Oct 2016 05:45
URI:	http://npl.csircentral.net/id/eprint/1925

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