PSEUDOPOTENTIAL STUDY OF THE MAGNETIC TRANSITIONS IN MONOLAYER MO

Abstract

The magnetic transitions in monolayer molybdenum are studied using the local-spin-density approximation and the plane-wave-basis pseudopotential scheme. For the two common monolayer structures (i.e., the square and triangular lattices), we calculate the total energy as a function of both the lattice constant and the magnetic moment employing the fixed-spin-moment method. At equilibrium, the square lattice is energetically favored over the triangular one by about 0.18 eV per atom. We find that, while both lattice systems are nonmagnetic at equilibrium, a continuous ferromagnetic transition occurs at an extended lattice constant of a = 2.9 (3.0) angstrom for the square (triangular) lattice.