Large-Cell MAE Capability Request: Fe17W3

Addressed to: Computational Magnetism Working Group

Purpose

Request spin-polarized SOC calculation for Fe17W3 as acceptance case for large-cell MAE capability.

Acceptance Case: Fe17W3

CIF Reference

• CIF ID: 15265418-c679-4476-b784-caebd397df9b

• Space group: P63/mmc (194), a = 6.321 A, c = 11.452 A, 18 atoms/cell

Required Method

• Spin-polarized DFT with SOC (VASP or Quantum ESPRESSO)

• PBE + U (Fe 3d: U_eff = 4.0 eV)

• k-mesh: 12x12x6, cutoff: 550 eV, SCF: 1e-6 eV

Required Outputs

1. MAE: easy-axis (c) vs hard-axis (a) energy difference

2. Easy axis direction confirmation

3. Anisotropy field H_A = 2K_v/(mu_0*M_s)

4. Magnetization M_s in uB/f.u.

Convergence

• Moment: < 0.01 uB, Energy: < 1 meV/f.u., k-density: > 1000 pts/A^3

Max Uncertainty

• MAE: ±5 meV/f.u., M_s: ±0.1 uB/f.u.

Control Pair

• L10 FeW (MAE ~ 0.8 MJ/m3) as validation reference

Timeline

• 2 weeks from capability confirmation

• Deliverable: MAE value + easy-axis + convergence table