In this study, we predicted new two-dimensional tetragonal structures of t- (X = S, Sb) sheets on the basis of first-principles plane wave calculations within density functional theory with Hubbard U model. Stability tests such as phonon spectrum calculation and molecular dynamic simulations reveal that the 2D t- structures are dynamically and thermally stable at least in room temperature. Our theoretical calculations have shown that t- structures have two Raman active and seven infrared active modes. The t- sheet exhibits metallic property, whereas t- shows semiconducting property with a 0.68 eV indirect bandgap. Exploring of the favorable magnetic orientation calculations revealed that both 2D t- structures prefer antiferromagnetic spin configuration. Estimated critical temperatures for the phase transition from antiferromagnetic spin order to paramagnetic case are 720 K and 545 K for t- and t-, respectively. These relatively high Néel temperatures and their suitable electronic properties for many applications clearly qualify that the 2D t- sheets can be a good candidate for room temperature antiferromagnetic device applications.
Exploring the potential of MnX (S, Sb) monolayers for antiferromagnetic spintronics: A theoretical investigation
Note: This paper is part of the special topic on Antiferromagnetic Spintronics.
Yusuf Zuntu Abdullahi, Fatih Ersan, Zeynep Demir Vatansever, Ethem Aktürk, Olcay Üzengi Aktürk; Exploring the potential of MnX (S, Sb) monolayers for antiferromagnetic spintronics: A theoretical investigation. J. Appl. Phys. 21 September 2020; 128 (11): 113903. https://doi.org/10.1063/5.0009558
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