Electronic structure of the spin gapless material Co-doped PbPdO2

First-principles electronic structure calculations are performed for the pure and Co-doped PbPdO2 using plane wave density functional method using different exchange-correlation functionals. These calculations indicate the 25% Co-doped PbPdO2 to be a spin gapless semiconductor, as proposed earlier [X. L. Wang, Phys. Rev. Lett. 100, 156404 (2008)]. Insights into the nature of magnetic interaction between the Co-spins and its origin are developed through calculations over a wide range of Co concentrations. (C) 2013 AIP Publishing LLC.