Brief notes of implementation of generalized bloch theorem in FCC iron through a linear combination of pseudo-atomic orbital method

We briefly discuss the spiral ground state in face-centered cubic (FCC) iron implementing the generalized Bloch theorem which combines a linear combination of pseudo-atomic orbital basis sets. The generalized Bloch theorem aims to make the calculation much more efficient than using the supercell method. We use a magnetic iron atom in the primitive unit cell with a magnetic moment direction of 90o as the initial ferromagnetic state. We observe the different positions of spiral ground states for several lattice constants. For small lattice constants, the low-spin states appear, while high spin states appear in higher lattice constants. This achievement means that the spiral ground state and the spin state depend on the lattice constant.