Monte Carlo calculations of Curie temperatures of Y1−xGdx(Fe

Bartosz Wasilewski

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Mirosław Werwiński

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Edge-state-induced magnetism in two-dimensional hematene

“…Based upon these findings, our MC simulations show that, for configuration B, the critical temperature for magnetic-to-paramagnetic phase transition is raised up to 200 K, which is much higher than for the 2D monolayer counterpart. Note that there are several cases where Monte Carlo methods underestimate the Curie temperature, 77–79 and it is reasonable to deduce that these 2D hematene nanoribbons may exhibit ferromagnetism at around room temperature. Note also that, in experiments, the 2D hematene fragments may possess components with both even-numbered and odd-numbered N , and although the even-numbered cases exhibit no magnetism, these odd-numbered samples can provide ferromagnetism.…”

Synergetic effects of combining TM single- and double-atom catalysts embedded in C2N on inducing half-metallicity: DFT study

“…Curie temperature (T C ) is defined to be the critical temperature above which the FMC interactions would vanish and thus the system exhibits a phase transition to become paramagnetic. The rigorous calculation of T C requires either Monte Carlo [41,42] or ab-initio molecular dynamics [43] simulations. Based upon the DFT study done by Gong et al [23], owing to the prominent van Hove singularity in the band structure of C 2 N, this material exhibits spontaneous ferromagnetism at a relatively low doping density.…”