Structural, Electronic and Optical Properties of High (γ)-Li2BeSiO4: First-Principles Calculations
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.
Huaiying Zhou, Tianlong Gu, Daoguo Yang, Zhengyi Jiang, Jianmin Zeng
Q. J. Liu et al., "Structural, Electronic and Optical Properties of High (γ)-Li2BeSiO4: First-Principles Calculations", Advanced Materials Research, Vols. 197-198, pp. 567-570, 2011