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Rachid Masrour

Publications and source records attributed to Rachid Masrour.

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Exchange topology and criticality in ferrite and chromium spinels: a unified Monte Carlo analysis

We report a unified analysis of Metropolis Monte Carlo results for two families of magnetic spinels: inverse ferrites Fe$^{3+}_{A}$[M$^{2+}$Fe$^{3+}$]$_{B}$O$_4$ (M = Co, Cu, Fe, Ni), where superexchange couples two chemically distinct sublattices, and chromium spinels $A$Cr$_2X_4$ ($A$ = Zn, Cd, Hg, $X$ = S, Se) together with the breathing-lattice chromates Li$M$Cr$_4$O$_8$ ($M$ = Ga, In), where a single Cr$^{3+}$ species occupies a corner-sharing tetrahedral network. Placing the exchange constants, transition temperatures, critical exponents, hysteresis, and magnetocaloric responses of these systems on a common footing, we introduce two reduced quantities not previously reported: the ratio $θ_{\mathrm{CW}}/T_C$ for the ferrites and the normalized ordering scale $t^{*}=k_BT_C/[J_1S(S+1)]$ for the chromium compounds. The ferrites cluster in the range $θ_{\mathrm{CW}}/T_C = 0.94$-$1.19$, close to the mean-field expectation of unity and the signature of dominant, unfrustrated A-B superexchange, and their exponents ($β= 0.20$-$0.26$, $γ= 1.23$-$1.27$, $δ= 4.76$-$4.78$) follow the three-dimensional Ising class. The chromium systems split into three regimes: $t^{*} \approx 1.4$-$1.9$ for Ising-treated sulfides, $t^{*} \approx 0.99$ for Heisenberg-treated selenides, and $t^{*} \approx 0.24$-$0.25$ for the antiferromagnetic breathing chromates, quantifying the combined suppression of $T_C$ by continuous spin symmetry and by geometric frustration. Finite-thickness simulations of Fe$_3$O$_4$ resolve a dimensionality crossover between two and four unit cells. We identify the Ising-versus-Heisenberg dependence of the predicted universality class in frustrated chromites as the principal open problem.

cond-mat.mtrl-sci

Coordination-Resolved Surrogate Models for Thermodynamic Stability, Band Gaps, and Magnetic Moments of Spinel Oxides, Sulfides, and Selenides

We curated 320 cubic ($Fd\bar{3}m$) spinel entries from the Materials Project-nitrides, oxides, sulfides, and selenides, including single-cation mixed-valence $A_3X_4$ compounds-and trained tree-ensemble surrogates for the formation energy, energy above the convex hull, band gap, total magnetization, and metallicity. Cations were assigned to tetrahedral-like and octahedral-like groups from CrystalNN coordination numbers rather than from element identity, and the evaluation was group-aware throughout: splits were grouped by reduced formula, every transform was fit on training folds only, and champion models were selected on cross-validated scores before the holdout was examined. Over twenty repeated grouped holdouts (single-seed refits that reuse the tuned hyperparameters, and are therefore mildly optimistic) the champions reach mean absolute errors of $0.121\pm0.030$ eV/atom for the formation energy, $0.048\pm0.013$ eV/atom for the hull distance, and $1.27\pm0.19$~\muBfu{} for the magnetization, with a metallicity accuracy of $0.85\pm0.06$. Band-gap regression does not beat a trivial baseline on the 19-member non-metal holdout under paired bootstrap testing, we report this negative result and trace it to sample scarcity and to the semi-local DFT labels. On the identical grouped split, the tabular champion is more accurate than an untuned MEGNet trained from scratch (0.087 versus 0.209 eV/atom formation-energy MAE on the primary holdout), a comparison that bounds, rather than settles, the descriptor-versus-graph question at this data scale. SHAP attribution ties the magnetization model to octahedral $d$-occupancy and the formation-energy and band-gap models to electronegativity descriptors, and grouped conformal intervals, permutation nulls, and leave-one-chemistry-out tests bound a domain of applicability that is uneven across anions and cations.

cond-mat.mtrl-sci