Ferromagnetic Tm2Bc (Tm = Cr, Mn) Monolayers For Spintronic Devices With High Curie Temperature
| Autor: | Ethem Aktürk, Fatih Ersan, Ümit Akıncı, Zeynep Demir Vatansever, Yusuf Zuntu Abdullahi, Olcay Üzengi Aktürk |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Ferromagnetic material properties Condensed matter physics General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Magnetization Tetragonal crystal system Magnetic anisotropy Ferromagnetism Monolayer Curie temperature Orthorhombic crystal system Physical and Theoretical Chemistry 0210 nano-technology |
| Popis: | Transition metal boro-carbide (TM2BC) structures crystallize in the layered orthorhombic structure in their bulk phases. In this study, however, we find that TM2BC (TM = Cr, Mn) prefer a tetragonal (t) crystal structure in their monolayer phases due to the occurrence of strong sp(2) bonds between the metal and B/C atoms instead of sp(3) + sp(2) bonds which exist in the orthorhombic phase. The calculated energy difference between the orthorhombic and the tetragonal structures based on density functional theory (DFT) is more than 1 eV per unit cell. In addition, t-Cr2BC and t-Mn2BC monolayers are dynamically and thermally stable with their magnetic metal electronic structures. For further investigations, we combine our DFT calculations with the Monte Carlo simulations and find that both t-TM2BC monolayers show ferromagnetic properties. The calculated Curie temperatures are 846 K and 128 K for t-Cr2BC and t-MnBC sheets, respectively. In addition, we examine the magnetic anisotropy energies (MAE) of t-TM2BC monolayers and find that both structures prefer out-of-plane as the easy axis magnetization direction and the applied electric field can easily modulate the MAE of the monolayers. Our theoretical calculations reveal that t-TM2BC (TM = Cr, Mn) sheets have great potential for the future design of controllable spintronic devices with their tunable MAE properties. |
| Databáze: | OpenAIRE |
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