Electronic properties of magnetic semiconductor $\textrm{CuMnO}_{2}$ : a first principles study

TL;DR

This study uses first-principles DFT calculations to explore the electronic and magnetic properties of CuMnO₂, revealing its potential for spintronic applications due to its half-metallic ferromagnetic state.

Contribution

It provides detailed electronic structure analysis of CuMnO₂ in different magnetic states and predicts its suitability for spintronic devices, which was not previously reported.

Findings

Antiferromagnetic state has an indirect band gap of ~0.53 eV.

Ferromagnetic state exhibits half-metallicity with 100% spin polarization.

Magnetic moments of Mn are consistent with experimental data.

Abstract

Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases of $\textrm{CuMnO}_{2}$ were calculated using first principle density functional theory (DFT) as implemented in VASP. Electronic band structure in the antiferromagnetic state shows indirect band gap ($\sim 0.53$ eV) where as in the ferromagnetic state it shows half-metallic state with 100\% spin polarization. The half-metallic state arises due to \textit{double exchange} mechanism. In the half-metallic state the density of states for the up spin channel shows asymmetric power law behaviour near the Fermi level while the down spin channel shows fully gapped behaviour. The calculated magnetic moment of Mn atom in the ferromagnetic (3.70 $\mu_{B}$) and antiferromagnetic (3.57 $\mu_{B}$) states are consistent with experimental values. Our calculation predicts potential application of $\textrm{CuMnO}_{2}$ in spintronic devices especially in the ferromagnetic state, as a spin injector for spin valves in spintronic devices.