Strain-induced half-metallic ferromagnetism in zinc blende CrP/MnP superlattice: First-principles study

Abstract

Using first-principles calculations within generalized gradient\napproximation, the electronic and magnetic properties of zinc blende (zb)\nCrP/MnP superlattice are investigated. The equilibrium lattice constant is\ncalculated to be $5.33\\,$\\AA. The stability of ferromagnetic zb CrP/MnP\nsuperlattice against antiferromagnetism is considered and it is found that the\nferromagnetic CrP/MnP superlattice is more stable than the antiferromagnetic\none. It is shown that at the equilibrium lattice constant the CrP/MnP\nsuperlattice does not show any half metallicity mainly due to the minority\n$t_{2g}$ states of Cr and Mn. However, if strain is imposed on the CrP/MnP\nsuperlattice then the minority $t_{2g}$ electrons shift to higher energies and\nthe proposed superlattice becomes a half-metal ferromagnet. The effect of\ntetragonal and orthorhombic distortions on the half metallicity of zb CrP/MnP\nsuperlattice is also discussed. It is also shown that InP-CrP/MnP/InP is a true\nhalf-metal ferromagnet. The half metallicity and magnetization of these\nsuperlattices are robust against tetragonal/ orthorhombic deformation.\n