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(Equation presented) calculations using the structure optimized with the FM order, static (Equation presented) calculations using the structure optimized with FM order, and full (Equation presented) calculations in which the structures are optimized with the corresponding magnetic orders.
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The gBT method allows the efficient simulation of incommensurate spiral magnetic orders using primitive unit cells, avoiding the high computational cost of huge supercells.
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Our further analysis on monolayer (Equation presented) shows that a FM ground state can be obtained if (Equation presented) is smaller than 0.23. However, the (Equation presented) ratio of monolayer (Equation presented), estimated with various (Equation presented) in the range ((Equation presented)) remains close to (Equation presented), being always larger than 0.23.
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As such, our MLMCH process for monolayer (Equation presented) can determine the significant spin interactions among all possible spin-spin interactions up to the fourth order and four bodies within a given cutoff distance (11 Å in this work).
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