Theoretical Study of Structural and Electronics Properties of Lithium Niobate LiNbO3
The main objective of this work is to study the structural and electronic properties of Lithium niobite in his ferroelectric phase. Calculations are released using the periodic LCAO-DFT-B3LYP approximation with the program CRYSTAL173. Analysis of band structure and density of state diagram shows that lithium niobate is an insulator.
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