Paper Title:
Structural, Electronic and Optical Properties of High (γ)-Li2BeSiO4: First-Principles Calculations
  Abstract

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, electronic structure, chemical bonding and optical properties of orthorhombic Li2BeSiO4. The calculated lattice parameters are in agreement with experimental data. The band structure shows a direct band gap. From the DOS analysis, charge densities and population analysis, electronic and chemical bonding properties have been studied. Furthermore, in order to understand the mechanism of optical transitions of orthorhombic Li2BeSiO4, the complex dielectric functions are calculated and analysed.

  Info
Periodical
Advanced Materials Research (Volumes 197-198)
Edited by
Huaiying Zhou, Tianlong Gu, Daoguo Yang, Zhengyi Jiang, Jianmin Zeng
Pages
567-570
DOI
10.4028/www.scientific.net/AMR.197-198.567
Citation
Q. J. Liu, Z. T. Liu, L. P. Feng, H. Tian, "Structural, Electronic and Optical Properties of High (γ)-Li2BeSiO4: First-Principles Calculations", Advanced Materials Research, Vols. 197-198, pp. 567-570, 2011
Online since
February 2011
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$32.00
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