Structural, Electronic and Optical Properties of Sc_xGa_1-xP Alloys An: Ab Initio Study

Abstract The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both. The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively. At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.</jats:p

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO3 (B = Ti & Fe) for high energy applications

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO3 compounds through the first-principles ab initio approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U. The Ti and Fe-based YBO3 perovskite compounds are found to be actively promising within the ferromagnetic configuration and their lattice parameters are consistent with the previous studies. The calculations of formation energy signify that the compounds YBO3 are stable thermodynamically. The electronic properties are computed and evaluated by the band structure and density of states for both compounds and the results depict that these materials are ferromagnetic half-metallic. Mechanically these compounds are stable, ductile, anisotropic, and hard to scratch. The thermal properties are evaluated for YBO3 (B = Ti and Fe) compounds up to a temperature range of 2000 K. This work can open new opportunities for further exploration in this field

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO₃ (B = Ti &amp; Fe) for high energy applications

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating.</jats:p