The rapid technological advancements in the last decade call for a smart and sustainable lifestyle management with sensors playing a vital role. Electron spin is fast becoming a very useful tool in sensing devices based on spintronics. First-principles calculations play a very important role in the search for materials with high spin polarization that are very desirable for spintronics.
Half-metallic ferromagnetic (HMF) materials demonstrate 100% spin polarization at the Fermi level due to the fact that they have one spin channel metallic with the presence of states at the Fermi level and the other spin channel is semiconducting/insulating; making them promising candidates for spintronic sensing applications.
In this work, the full potential linearized augmented plane wave (FP-LAPW) density Functional Theory (DFT) method is used to calculate the electro- magnetic properties of the transition metal perovskite NbScO3 with the modified Becke-Johnson (mBJ) approximation for the exchange and correlation. The electronic band structures for the two spin orientations indicates perfect 100% spin polarization for NbScO3 indicating it to be a HMF with an integer magnetic moment of 2.0 μB. The new half metal perovskite shows metallic behavior in the majority spin and semiconducting in the minority spin channel with a large indirect R− Γ band gaps of 3.61eV creating the necessary conditions for spintronics.
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