DFT study predicts intrinsic antiferromagnetic order and strong magnetocrystalline anisotropy in 2D transition-metal ilmenenes, with ferromagnetic CuTiO3 and spin-compensated ZnTiO3 exceptions.
For the exchange and correlation potential we use the Perdew-Burke-Ernzerhof form of the generalized gradient approximation (GGA), with the formulation of Dudarev[16] for GGA+U
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Magnetism in Two-Dimensional Ilmenenes: Intrinsic Order and Strong Anisotropy
DFT study predicts intrinsic antiferromagnetic order and strong magnetocrystalline anisotropy in 2D transition-metal ilmenenes, with ferromagnetic CuTiO3 and spin-compensated ZnTiO3 exceptions.