Authors: J.D. Swaim, G. Mallia, N.M. Harrison
Affilation: Imperial College London, United Kingdom
Pages: 709 - 712
Keywords: spintronics, density functional theory, DFT, hybrid, ferromagnetism
Spintronics represent a new class of electronic devices, based on their ability to conduct spin-polarized currents. CrO2 has received much attention as a potential spintronic material due to its theoretical 100% spin-polarization. Band structure calculations based on the local density approximation (LDA) to density functional theory (DFT) predict CrO2 to be a half-metallic ferromagnet, but there still exists controversy over the underlying physical picture of CrO2. We present electronic structure calculations of CrO2 using hybrid DFT approaches that have not been previously reported. The presented hybrid functionals include a portion of the non-local Fock exchange, which reduces the unphysical self-interaction of strongly correlated d electrons inherent in LDA-based functionals. In our work, this has led to an improved theoretical prediction of lattice parameters, the minority-spin band gap and d electron correlation effects.