First-principles Study of Spiral Spin Density Waves in Monolayer MnCl$_2$ Using Generalized Bloch Theorem

TL;DR

This study uses first-principles calculations to explore spiral spin density waves in monolayer 1T-MnCl2, revealing how doping induces phase transitions between magnetic states.

Contribution

It demonstrates the application of the generalized Bloch theorem to identify spiral magnetic ground states and their doping-induced phase transitions in monolayer MnCl2.

Findings

Spiral ground state confirmed in monolayer MnCl2.

Doping induces phase transition to ferromagnetic or antiferromagnetic states.

Abstract

We investigated the spiral spin density waves in the monolayer 1T-MnCl$_2$ for a set of spiral vectors based on first-principles calculations. The magnetic ground states were evaluated by means of the generalized Bloch theorem within the linear combination of pseudo-atomic orbitals. To reach our purpose, a flat spiral configuration was constructed for the Mn magnetic atom by fixing the direction of its magnetic moment. We confirmed that the ground state was a spiral ground state. We also clarified that a phase transition from a spiral ground state to the other ground states, such as the ferromagnetic state or the antiferromagnetic state, appears when introducing the hole-electron doping. Therefore, we justify that introducing the hole-electron doping tunes the phase transition in the monolayer 1T-MnCl$_2$.