Structural, electronic, optical and magnetic properties of EuO and DyO compounds: ab initio study

Electronic properties of EuO and Eu2O3: FP-LAPW and LCAO computations and Compton spectroscopy strategies

“…Figures2(a), (b) predict the metallic character of EuO in both the spin channels (↑ and ↓) as the energy bands of upper valence and lower conduction bands cross the Fermi energy (E F ) level. Our spin projected energy bands of EuO are in tune with the available data of DFT-LSDA+U[10], Green's function based DFT[11], PAW-DFT-GGA[13] and FP-LAPW[15]. In case of Eu 2 O 3 , the half metallic character is observed because in the spin-up channel the upper valence and lower conduction bands cross the E F level, while a significant band gap (3.92 eV) is observed for the spin-down channel (figure3(b)).…”

“…Also, the global hybrid DFT scheme within linear combination of atomic orbitals (LCAO) has been employed to study the pressure induced iso-structural phase transitions in EuO [14]. In addition, REO (RE = Eu and Dy) compounds have been analysed to investigate their structural, optical and magnetic properties using FP-LAPW-DFT with modified Becke-Johnson (mBJ), GGA+U and GGA+U−mBJ prescriptions [15].…”

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

“…The determination of the real and imaginary parts of the dielectric function allows us to evaluate other important optical properties, such as optical absorption refractive index and reflectivity. The measurable quantity that represents an important observable in the optical properties is the dielectric function ε (ω) of the system where it is presented in complex form by [57] ( ) = 1 ( ) + 2 ( )…”