First-principles investigation of electronic, magnetic and half-metallic properties in Cr1-xPdxP (x = 0.125, 0.25 and 0.375): A spin flip behavior

Abstract

In this study, using full potential linearized augmented plane wave (FP-LAPW) method, the electronic and magnetic properties of CrP doped with Pd in various doping concentrations at its equilibrium lattice constant are reported. The ferromagnetic phase of CrP is observed to be more stable than that of the nonmagnetic and antiferromagnetic phases. CrP exhibits conducting properties in the undoped state. Doping Pd in the supercell of Cr8P8, the compounds formed Cr0.875Pd0.125P and Cr0.75Pd0.25P are observed to exhibit half-metallic properties. Cr0.875Pd0.125P exhibits half-metallic ferromagnetism (HMF) having a band gap in the minority spin direction. The compound Cr0.75Pd0.25P exhibits half-metallic properties with a band gap in the majority spin channel stable in the antiferromagnetic phase. The spin-flip behavior is accompanied by the negative total spin magnetic moments in the compound Cr0.75Pd0.25P. Cr0.625Pd0.375P exhibits metallic characteristics in both the spin channels. Cr0.875Pd0.125P and Cr0.75Pd0.25P exhibit 100% spin polarization at the Fermi level ( $E_{\rm F}$ ) thus becoming potential candidates to be used in the field of spintronics.