Half-Metallic Ferromagnetism in MgS By Doping With Sp-Element: A First-Principles Calculations

摘要

The first-principles calculations using full potential linearized augmented plane wave method (FP-LAPW) was performed to determine the influence of dopants (N, P, As and Sb) on the electronic structure of MgS in the rock salt structure. In the present work both local spin density approximation (LSDA) and generalized gradient approximation (GGA) were used for exchange correlation potential functional. Among the group V elements N-doping alone induce half-metallic ferromagnetism in MgS host with a magnetic moment of 1.00μ_B/f.u. Total energy calculations show that ferromagnetic state is more stable than non-magnetic state in all the compounds. The ground state properties such as equilibrium lattice constant, bulk modulus and bond length were calculated. The spin polarized electronic band structure, total and partial density of states calculations were carried out to study the origin of half-metallic ferromagnetism in these compounds. The difference between two exchange-correlation functions is also analyzed.