Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results

Herein, we have first reported the intrinsic properties, including structural, mechanical, electronic, magnetic, thermal, and transport properties of XTiBr3 (X = Rb, Cs) halide perovskites within the simulation scheme of density functional theory as integrated into Wien2k. First and foremost, the structural stability in terms of their ground state energies has been keenly evaluated from their corresponding structural optimizations, which advocate that XTiBr3 (X = Rb, Cs) has a stable ferromagnetic rather than the competing non-magnetic phase. Later on, the electronic properties have been computed within the mix of two applied potential schemes like Generalized Gradient Approximation (GGA) along with Trans-Bhala modified Becke Johnson (TB-mBJ), which thoroughly addresses the half-metallic behaviour with spin-up as metallic and in contrast to opposite spin-down channel signatures the semiconducting behaviour. Furthermore, the spin-splitting seen from their corresponding spin-polarised band structures offers a net magnetism of 2 mu B which lends their opportunities to unlock the application branch of spintronics. In addition, these alloys have been characterised to show their mechanical stability describing the ductile feature. Moreover, phonon dispersions decisively certify the dynamical stability within the density functional perturbation theory (DFPT) context. Finally, the transport and thermal properties predicted within their specified packages have also been forwarded in this report.

Automated summary

In this study, the intrinsic properties of XTiBr3 (X = Rb, Cs) halide perovskites, including structural, mechanical, electronic, magnetic, thermal, and transport properties, were investigated using density functional theory simulations integrated into Wien2k. The structural stability was evaluated through structural optimizations, indicating that XTiBr3 (X = Rb, Cs) exhibits stable ferromagnetic behavior. The electronic properties were computed using the Generalized Gradient Approximation (GGA) and Trans-Bhala modified Becke Johnson (TB-mBJ) methods, revealing half-metallic behavior with metallic spin-up and semiconducting spin-down channels. The spin-polarized band structures showed a net magnetism of 2 mu B, demonstrating potential applications in spintronics. Additionally, mechanical stability and dynamical stability were characterized, and the transport and thermal properties were predicted.