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Structural and electronic properties of Lithium Niobate from ab initio calculations
Last modified: 2018-07-22
Abstract
The structural and electronic properties of lithium niobate (LiNbO3) have been investigated using the full-potential linearized augmented plane wave scheme (FP-LAPW) [1]. in the generalized gradient approximation. By adopting the hexagonal unit cell for lithium niobate in its ferroelectric phase [2-3] and using the (PBE-GGA) as the exchange-correlation potential, the optimized equilibrium structural parameters (a and c) obtained are in good agreement with results found by other authors [4-7]. For the band structure and density of states, the calculated fundamental gap was found to be direct (Γ-Γ) of about 4.084 eV [8]. Unlike the mBJ approximation that has a remarkable influence on the energy of the gap, the spin-orbit coupling (SOC) has no great influence on this fundamental parameter.