J. Phys. Soc. Jpn. 88, 104705 (2019) [6 Pages]
FULL PAPERS

First-principles Study of Spiral Spin Density Waves in Monolayer MnCl2 Using Generalized Bloch Theorem

+ Affiliations
1Department of Physics, Faculty of Mathematics and Natural Science, Universitas Negeri Jakarta, Kampus A Jl. Rawamangun Muka, Jakarta Timur 13220, Indonesia2Nanomaterials Research Institute, Kanazawa University, Kanazawa 920-1192, Japan

We investigated the spiral spin density waves in the monolayer 1T-MnCl2 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-MnCl2.

©2019 The Physical Society of Japan

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