Phase transition in one-dimensional hydrogen chain: A dependence on basis orbitals, cut off radius, and doping

Abstract

We demonstrated the dependence of the phase transition in the one-dimensional hydrogen chain on the basis orbitals, the cut off radius, and the doping. For reducing the computational cost, we employed the so-called generalized Bloch theorem, where a hydrogen atom was used in the unit cell. For the non-doped case, we showed a strong dependence of the phase transition on the basis orbitals and the cut off radius, which yields either the antiferromagnetic ground state or the ferromagnetic ground state. When the doping was considered, the spiral ground state appeared between the antiferromagnetic state and the ferromagnetic state. Therefore, we showed that the doping induced the spiral ground state.