Brief notes of implementation of generalized Bloch theorem in fcc iron: a linear combination of pseudo-atomic orbitals method Teguh Budi Prayitno
Universitas Negeri Jakarta
Abstract
We briefly discussed the spiral ground state in fcc iron using the generalized Bloch theorem combined by a linear combination of pseudo-atomic orbitals basis sets. We used one magnetic iron atom in the unit cell with a 90o direction of magnetic moment as an initial ferromagnetic state. We observed different position of spiral ground states for several lattice constants. For the small lattice, the low spin state appears while the high spin state emerges in the higher lattice. This means that the spiral ground state as well as the spin state depend on the lattice constant.
