Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd 2 Zr 2 O 7 in Fd-3m and Pmma Phases.

Rare-earth zirconate pyrochlores (RE 2 Zr 2 O 7 ) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates Nd 2 Zr 2 O 7 in both, i.e., for spin up and spin down states, via the use of first-principles density functional theory (DFT) procedure. To obtain the desired optoelectronic properties, we used a highly accurate method called full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA), parametrized with Hubbard potential U as an exchange-correlation function. The band gaps predicted for Nd 2 Zr 2 O 7 were of the order 2.4 eV and 2.5 eV in Fd-3m and Pmma symmetrical phases, respectively. For both the phases, our research involved a complete examination of the optical properties of Nd 2 Zr 2 O 7 , including extinction coefficient, absorption coefficient, energy loss, function, reflectivity, refractive index, and real optical conductivity, analyzed in the spectral range from 0.0 eV to 14 eV. The calculated optical properties in both phases showed a considerable spin-dependent effect. The electronic bonding characteristics of different species in Nd 2 Zr 2 O 7 within the two crystal symmetries were explored via the density distribution mapping of charge.