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

Qi Jun Liu; Zheng Tang Liu; Li Ping Feng; Hao Tian

doi:10.4028/www.scientific.net/AMR.197-198.567

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 197-198Structural, Electronic and Optical Properties of...

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.