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arXiv · 1910.14278

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

Teguh Budi Prayitno·Fumiyuki Ishii
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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$_2$.

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Teguh Budi Prayitno, Fumiyuki Ishii. 2019-10-31. First-principles Study of Spiral Spin Density Waves in Monolayer MnCl$_2$ Using Generalized Bloch Theorem. https://doi.org/10.7566/jpsj.88.104705

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