Ab initio study of pressure-induced magnetic transition in manganese pnictides

作者：Prathiba G; Naanci B Anto; Rajagopalan M^*

来源：Journal of Magnetism and Magnetic Materials, 2007, 309(2): 251-255.

DOI：10.1016/j.jmmm.2006.07.008

• ferro magnetic
• magnetic-phase transition
• half-metallic

We report a density functional calculation on the NiAs-typc Mn-based pnictides. The total energy as a function of volume is obtained by means of self-consistent tight-binding linear muffin-tin orbital method by performing spin and non-spin polarized calculation. From the present study, we predict a magnetic-phase transition from ferromagnetic (FM) to non-magnetic (NM) around 49 and 35.7 GPa for MnAs and MnSb, respectively. The pressure-induced transition is found to be a second-order transition. The band structure and density of states (DOS) are plotted for FM and NM states. Apart from this the ground-state properties like magnetic moment, lattice parameter and bulk modulus are calculated and are compared with the available results. Under large volume expansion these compounds exist in zinc-blende (ZB) structure, which shows half metallicity. The magnetic moment and equilibrium lattice constants for ZB structure are obtained as well as band structure and DOS are presented.

• 出版日期2007-2