Rippled surface structure and electronic and magnetic properties of Ni3Al(001)

Structural, electronic, and magnetic properties of Ni3Al(001) are investiga ted by the all-electron thin him full-potential linearized augmented plane wave method based on the local density approximation. A stable rippled surf ace atomic geometry is determined by atomic force and total energy calculat ions. The surface Ni atoms contract down to the bulk region by 4.2% of the bulk interlayer spacing while all of the other atoms including the surface AI atoms remain close to their bulk positions. The amount of rippling found by calculation (0.06 Angstrom) is almost within experimental error (0.02+/ -0.03 Angstrom). Charge densities, calculated work functions and densities of states for the relaxed rippled and unrelaxed surfaces are reported. The spin polarized calculation predicts that the Ni3Al(001) surface is "magneti cally dead," unlike the bulk region.