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

Abstract

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.

Fig. 1. The (a) crystal structure and (b) antiferromagnetic configuration within orthorhombic oxides perovskite YBO₃ (B = Ti, Fe).

Fig. 2. The energy versus volume fit for NM, FM, and G-AFM scheme of YBO₃ (B = Ti, Fe) compounds.

Fig. 3. Phonon dispersion curves of YTiO₃ and YFeO₃ compounds.

Fig. 4. The electronic band structure (left-up and right-down) and total density of states (middle) of YBO₃ perovskites. The Fermi level (E_F = 0.0 eV) is indicated by the horizontal dashed red line.

Fig. 5. The density of states of YFeO₃ perovskites (left) and YTiO₃ perovskites (right). The Fermi level (E_F = 0.0 eV) is indicated by the vertical dashed red line.

Fig. 6. The elastic constants of YBO₃versus pressure.

Fig. 7. The (a) and (b) is the temperature dependence of the lattice thermal conductivity of YBO₃. The (c) and (d) is the Debye temperature and melting temperature for YBO₃ as a function of different pressure. The (e) and (f) is the minimum and lattice thermal conductivity for YBO₃ as a function of different pressure.