Abstract
The density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke–Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO3 and WScO3. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO3 and WScO3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82 eV respectively. Moreover, they both show substantial integer magnetic moments of 3μB with 100% spin polarization typical to half metals. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.
Highlights
The recent years has seen a lot of research on perovskites for potential applications in electronics, photovoltaics, renewable energy and innumerable other industries (Mannhart & Schlom, 2010; Kulkarni et al, 2012; Hodes, 2013)
The individual ionic radii of Mo and W are comparable the decrease in size of the compounds can be attributed to the change in electronic density and changes in the occupation of the band orbitals in new molecular environment
We have investigated the phonons at the gamma point by performing a density functional perturbation theory (DFPT) calculation using the Quantum Espresso code (Baroni et al, 2001) with projector augmented wave (PAW) pseudopotentials and the generalized gradient approximation (GGA)-PBE exchange correlation (Perdew, Burke & Ernzerhof, 1996)
Summary
The recent years has seen a lot of research on perovskites for potential applications in electronics, photovoltaics, renewable energy and innumerable other industries (Mannhart & Schlom, 2010; Kulkarni et al, 2012; Hodes, 2013). The universal structural formula of a perovskite is ABX3 and the cubic form is the most ideal case. A/B atoms are in general alkali, alkali earth, rare earth or transition metals (Johnsson & Lemmens, 2007; Babu et al, 2012). The flexibility in choice of atom types gives rise to a multitude of perovskite structures with interesting electronic, magnetic and optical properties and motivates the continued interest in this family (Hayatullah et al, 2014; Sesion et al, 2010; Aycibin & Naciye, 2017)
Sign-in/Register to view highlights & summary 
Published Version (
Free)
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call