First-principles study of nanometer-sharp domain walls in ferromagnetic Fe monolayers under in-plane strain.

We investigated a nanometer-sharp magnetic domain wall (DW) structure in a free-standing Fe(110) monolayer and studied the crucial role of in-plane strain using fully unconstrained noncollinear ab initio spin-density-functional theory calculations within the generalized gradient approximation. The DW width is calculated to be 0.86 nm. A precise vector-field description of the magnetization density revealed that a noncollinear character in the DW was spatially confined between atoms, whereas a collinear and high magnetization density was localized around each atom. In the rapid rotation of magnetic moments in the DW, we found an electron rearrangement from the d(zx) and d(x(2)-y(2)) states to the d(xy), d(yz) and d(z(2)) states due to a shift of band structures. Applied tensile and compressive in-plane strains both bring about narrower DWs in the monolayer except when the strain is small. The strain dependence of the DW width is discussed in terms of both exchange interaction and magnetocrystalline anisotropy.