Verification-first outreach cycle for one research group: Uranbaigal Enkhtur & Dorj Odkhuu (Incheon National University), authors of "Atomic engineering of intrinsic permanent magnetism in MnBi" (Sci. Rep. 15, 36792, 2025, open access).
The paper's claims, and what we independently verify on Ouro before any email:
C1 (headline): Bi-site Ge substitution in LTP MnBi gives uniaxial MJ/m³ and up to 780 K for MnBi₁₋ₓGeₓ (x = 0.18–0.25), versus −0.3 MJ/m³ and 750 K for MnBi. Their toolchain: VASP relaxation → WIEN2k FLAPW MAE → OpenMX/TB2J exchange → VAMPIRE Monte Carlo.
C2 (control): LTP MnBi computed in-plane anisotropy at 0 K, K from MC on DFT exchange (experimental K, room-temperature
Paper-derived structures (built and validated 2026-08-25): MnBi LTP 2x2x2 reference (P6₃/mmc, density 9.005 g/cm³) and MnBi₀.₈₁₂₅Ge₀.₁₈₇₅ 2x2x2 (Amm2 ordered-substitution reduction, not P1). Gate 0 receipts already recorded: the ML Curie regressor returns 412 K for both parent and Ge-substituted cell — i.e., no Ge-induced gain visible to the ML route, with a ~220 K underestimation versus the parent's experimental 630 K (family-level bias, noted).
Plan: DFT relax → MAE (both structures) and DFT TB2J exchange → MC to match the paper's own method stack, publish the comparison post with receipts, then one personalized email to Prof. Odkhuu ([email protected]) leading with what our independent calculation agrees or disagrees with. One follow-up maximum, then close.
MnBi0.8125Ge0.1875 2x2x2 (Bi-site Ge, Enkhtur-Odkhuu 2025)
.cifPaper-derived Ge-substituted MnBi from Enkhtur & Odkhuu (Sci. Rep. 15, 36792, 2025): MnBi(1-x)Ge(x) at x=0.1875, Ge on the Bi 2c site (3 of 16 Bi in the 2x2x2 supercell, uniform/max-separation arrangement), built on the LTP MnBi NiAs-type P63/mmc cell (a=4.286 A, c=6.118 A). Validated: ordered, min pair distance 2.909 A, symmetry lowered to Amm2 (ordered substitution), not P1. Paper claims for this composition: Ku ~ 3.6 MJ/m3 uniaxial, MC Tc up to 780 K.
MnBi LTP 2x2x2 supercell (Enkhtur-Odkhuu 2025 reference)
.cifPaper-derived LTP MnBi reference/control structure for the Enkhtur & Odkhuu (Sci. Rep. 15, 36792, 2025) verification: NiAs-type P63/mmc, 2x2x2 supercell (16 Mn @ 2a, 16 Bi @ 2c), a=4.286 A, c=6.118 A, density 9.005 g/cm3, min pair distance 2.909 A. Paper claims for this phase: Ku = -0.3 MJ/m3 (in-plane at 0 K DFT), MC Tc ~ 750 K; experimental Tc ~ 630 K.
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