Magnetic, thermoelectric, and electrical transport properties of CsMn₄As₃

The present investigation utilized first-principles methodologies to elucidate the electronic and magnetic characteristics of bulk CsMn₄As₃. Our results validate the Mott insulator behavior of this compound, which is in agreement with the existing literature. Through the application of the Heisenberg spin Hamiltonian approach and energy mapping methods, we determined the exchange interactions, highlighting potential spin frustration in the material. Verification of the mechanical and dynamical stability of CsMn₄As₃was conducted, followed by an assessment of its thermoelectric attributes. The observed low lattice thermal conductivity along the<i>c</i>-axis of the compound significantly contributes to a substantial figure of merit (ZT) of 0.8 at 500 K. Leveraging the inherent layered architecture of the material, we modeled a monolayer device and verified its structural integrity through phonon and molecular dynamics analyses. The monolayer exhibited metallic characteristics, prompting an investigation into its I-V response, which uncovered subtle negative differential conductance phenomena. These results underscore the imperative for continued experimental validation to unlock the potential for advanced electronic applications.