What Can ABACUS Do Too? | Explore the Anomaly of Spin Polarization in CrTe2 Thin Films by Combining with TB2J Software
Recently, teams led by Professor Yongbing Xu from Nanjing University, Professor Lin Miao from Southeast University, and Professor Lixin He from the Hefei Comprehensive National Science Center Institute of Artificial Intelligence collaborated. By combining Mott polarization measurement technology and first-principles calculations, they found that the two-dimensional vdw magnet CrTe2 has significantly enhanced spin polarization in its ultrathin limit. Especially at a thickness of 3 layers, the spin polarization rate reaches 23.4%. The researchers used the domestic open-source density functional theory software ABACUS (Atomic Abacus) + TB2J software to calculate in detail the magnetic anisotropy energy and interlayer exchange interaction of CrTe2 thin films at different thicknesses, highlighting the relevance of perpendicular magnetic anisotropy, interlayer interaction, and electron itinerant behavior to spin polarization at different film thicknesses. The research results "Substantially Enhanced Spin Polarization in Epitaxial CrTe2 Quantum Films" were published in the Advanced materials journal.
Paper link: https://onlinelibrary.wiley.com/doi/10.1002/adma.202411137