反铁磁性
凝聚态物理
四方晶系
自旋电子学
材料科学
顺磁性
声子
带隙
自旋(空气动力学)
密度泛函理论
铁磁性
相(物质)
物理
化学
计算化学
热力学
量子力学
作者
Yusuf Zuntu Abdullahi,Fatih Ersan,Zeynep Demir Vatansever,Ethem Aktürk,Olcay Üzengi Aktürk
摘要
In this study, we predicted new two-dimensional tetragonal structures of t-Mn2X2 (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-Mn2X2 structures are dynamically and thermally stable at least in room temperature. Our theoretical calculations have shown that t-Mn2X2 structures have two Raman active and seven infrared active modes. The t-Mn2Sb2 sheet exhibits metallic property, whereas t-Mn2S2 shows semiconducting property with a 0.68 eV indirect bandgap. Exploring of the favorable magnetic orientation calculations revealed that both 2D t-Mn2X2 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-Mn2S2 and t-Mn2Sb2, respectively. These relatively high Néel temperatures and their suitable electronic properties for many applications clearly qualify that the 2D t-Mn2X2 sheets can be a good candidate for room temperature antiferromagnetic device applications.
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