Physical Properties of LaxSc1-xSb Alloys: FPLMTO Approach
We planned the structural, photoelectric and optical properties of the LaxSc1-xSb having three of something alloy with 0 ≤ x ≤ 1 by utilizing the first-principles full potential undeviating muffin-container orbital (FPLMTO) arrangement based on the generalized slope approximation (GGA96). The trellis constants, bulk modulus, photoelectric band structure, mass of states, and optical features such as dielectric function, refractive index, and extinction cooperative for (x=0.25, 0.5, and 0.75) are calculated and argued. Our results are in good agreement with possible data in the research. It is observed that for x=0.75, the compound is from the direct band gap materials nearly zero ‘tween M and Γ direction. It has been establish that the La0.75Sc0.25Sb system is apparently a semiconductor despite that two together binary (LaSb) and (ScSb) are metals in the rocksalt phase. The bulk of states calculations signifies that the lower part of the conduction b and is completely occupied by Sc-3d and La-4f states and the above part of the broadcast band is occupied by the La-5d state while the lower one the valence band is ruled by the Sb-5p state.
Laboratory for the Development of Renewable Energies and Their Applications in Saharan Areas (LDERAS), Faculty of Exact Sciences, Tahri Mohamed University, BP 417 Rue de Kanadissa, 08000 Bechar, Algeria, BP 417 Rue de Kanadissa, 08000 Bechar, Algeria.
Please see the link here: https://stm.bookpi.org/RACMS-V6/article/view/9580
Keywords: Alloys, electronic structure, band-structure, optical properties, FPLMTO