A computational study of TiHfPtZ (Z = Al, Ga, In) quaternary heusler compounds for spintronics applications

Abstract

First-principles calculations were employed to investigate the structural, phonon, electronic, and magnetic properties of newly designed quaternary Heusler compounds (TiHfPtZ; where Z = Al,Ga,In) for spintronics applications. The phonon dispersion reveals that new quaternary heusler compounds are dynamically stable. Density of states and band structure plots of TiHfPtZ (Z = Al,Ga,In) compounds shows the half-metallic nature with indirect energy band gaps 1.07 eV, 0.92 eV and 0.99 eV at the Fermi level in spin down channel respectively. Each system displays a magnetic moment of 3μ B, which favors the half-metallic ferromagnetism and follows the Slater Pauling rule Mt = At −24 (Mt: total magnetic moment and At: total number of valence electrons). Moreover, Curie temperature was determined in each cell is 566 K.