Abstract
Effect of pressure variation on structural, electronic, optical, and mechanical properties of lanthanum oxide (La2O3) have been investigated by using Cambridge Serial Total Energy Package (CASTEP) under reference of density functional theory (DFT) for ab initio calculations with plane wave basis set and pseudopotentials. The complete investigation of material demands calculations of many nuclei system on quantum scale and many nuclei system needs large simulations to predict accurate answers. DFT offers feasible solution of this complexity and allows investigation of materials on quantum scale accurately and precisely by considering electron density and finite k-points in Brillouin Zone (BZ).La2O3 is compressible under the effect of applied high pressure but not offer any phase or structural transformation state 0 GPa to 50 GPa. The properties of lanthanide materials can be controlled to a large extent and relative energy by considering behavior of 4f and 5d electrons behavior. The application of pressure from 0 to 50 GPa reveals a predominant characteristic associated with narrowing of bandgap. All the calculated optical properties such as the complex dielectric function ε(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the lower energies under the application of pressure. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail.
Published Version
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