Implementation of Generalized Bloch Theorem Using Linear Combination of Pseudo-Atomic Orbitals

TL;DR

This paper presents a first-principles implementation of the generalized Bloch theorem using linear combination of pseudo-atomic orbitals, validated on several magnetic systems, and predicts doping effects on spin stiffness in graphene nanoribbons.

Contribution

The authors developed and validated a new implementation of the generalized Bloch theorem with LCPAO basis sets for complex magnetic materials.

Findings

Good agreement with experimental data for tested systems

Predicted significant doping effects on spin stiffness in graphene nanoribbons

Validated the method's usefulness for complex magnetic materials

Abstract

We have implemented the generalized Bloch theorem based on first-principles calculations using a linear combination of pseudo-atomic orbitals (LCPAO) as the basis sets. In order to test our implementation in a code, we examined three systems that have been reported in experiments or other calculations, namely, the carrier-induced spin-spiral ground state in the one-dimensional model system, the spin stiffness of bcc-Fe, and the spin stiffness in a zigzag graphene nanoribbon. We confirmed that our implementation gives good agreement with experiments. Based on these results, we believe that our implementation of the generalized Bloch theorem using an LCPAO is useful for predicting the properties of complex magnetic materials. We also predicted a large reduction (enhancement) of spin stiffness for the electron (hole) doping of zigzag-edge graphene nanoribbon ferromagnetic states.