A New Family of 2D Tungsten–Group-13 Monolayers Exhibiting Antiferromagnetic and Ferromagnetic

Description

This dataset contains the complete set of VASP 6.3.0 input and output files supporting the prediction of the novel two-dimensional tungsten–group-13 monolayers (WX3, where X = Ga, In, Tl) presented in the associated paper. It encompasses the computational workflow including geometry relaxations, self-consistent field calculations, and non-self-consistent band structure and density of states computations, all performed using the GGA-PBE+U functional with spin–orbit coupling to accurately model the electronic and magnetic properties. The data directly demonstrates the stable structures, intrinsic ferromagnetic and antiferromagnetic order, and the key finding of giant magnetic anisotropy energy (MAE), calculated from total energy differences for specific magnetization axes. The provided results also include the estimated magnetic critical temperatures (Curie/Néel temperatures), which were determined by parameterizing a Heisenberg spin model with our DFT-calculated exchange constants and solving it using Monte Carlo simulations. This dataset is structured by material and calculation type to enable full verification, reproduction, and further exploration of these 2D magnetic systems.

Steps to reproduce

Based on detailed first-principles density functional theory (DFT) calculations using the Vienna Ab-initio Simulation Package (VASP), the generalized gradient approximation (GGA-PBE) functional was employed. A 500 eV plane-wave cutoff and force convergence criterion of 0.001 eV/Å were applied, with an 18 Å vacuum layer to avoid interlayer interactions. Spin-orbit coupling was included for accurate treatment of heavy elements. Magnetic anisotropy energy (MAE) was determined from total energy differences between perpendicular and in-plane magnetization orientations. The Néel temperature was estimated via Monte Carlo simulations using the Metropolis algorithm on a 16×16×1 supercell, running 1×10⁶ loops per temperature point after equilibration. Electronic and magnetic properties were further analyzed using density of states, charge density differences, and spin density distributions calculated with a 9×9×1 k-mesh.

Institutions

• Central South University

  Hunan, Changsha
• Riphah International University - Lahore Campus

  Punjab, Lahore
• Universidade Federal do Rio Grande

  RS, Rio Grande

Categories

Licence