arXiv subjects

Abraham A. Mancilla

Publications and source records attributed to Abraham A. Mancilla.

3 recordsLinked to original sources

arXiv2026

Machine Learning Guided Discovery of Corundum High Entropy Oxides

Early thinking in the field of high entropy oxides (HEOs) emphasized their likely abundance, with combinatorial arguments hinting at a myriad of new materials. The experimental reality has proven more challenging: the stability of HEOs cannot be straightforwardly predicted based on ionic radii, lattice geometry, and charge-balancing considerations alone. In this work, we employ machine learning interatomic potentials (MLIPs) to predict the synthesizability of HEOs of the form $A_2$O$_3$ derived from a selection of trivalent cations. From nearly 500 possible compositions, we identify 16 promising candidates for experimental validation with solid-state and combustion synthesis. We discover three new HEOs in the corundum structure, including (Al,Cr,Fe,Rh,Sc)$_2$O$_3$, and one novel cation-ordered phase, (Al,Fe,Ga,Sc)$_2$O$_3$. By far the most common synthesis outcome was a mixture of competing phases, sometimes involving redox reactions. Our results also reveal profound synthesis method dependence for the final product, where qualitatively equivalent outcomes between the two synthesis methods were only observed for 3 of the 16 tested compositions. We conclude that the occurrence rate of HEOs is far rarer than initially believed and that machine learning approaches can effectively guide us to the "needle in the haystack".

cond-mat.mtrl-sci↗

arXiv2026

Coherent high-velocity chiral magnons in the metallic altermagnet CrSb

We report the collective magnetism of the metallic altermagnet CrSb. Magnetic susceptibility and polarized neutron diffraction measurements show that CrSb is a perfectly compensated Ising altermagnet below a Néel temperature of $T_N = 733(4)$ K. Inelastic neutron scattering experiments reveal coherent and highly-dispersive antiferromagnetic spin waves with large group velocities of 61(2) km s$^{-1}$ and 58(2) km s$^{-1}$ along the in-plane and out-of-plane directions, respectively. The observed magnon dispersions along high-symmetry directions of the Brillouin zone are well described by a minimal Heisenberg model up to third nearest neighbors of alternating antiferromagnetic and ferromagnetic character, $J_1 = 23(4)$ meV, $J_2 = -5.4(8)$ meV, $J_3 = 5.2(8)$ meV, and an Ising single-ion anisotropy term $D = 0.15(4)$ meV. We observe clear momentum space signatures of chiral spin splitting along the low-symmetry $Γ$-$L$ direction, characteristic of higher-order altermagnetic exchange interactions, the first such observation in a metallic altermagnet. These findings identify CrSb as a singular material: a metallic altermagnet in which coherent spin-split magnons persist well above room temperature, providing a compelling platform for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2025

The origin and scarcity of breathing pyrochlore lattices in spinel oxides

Breathing pyrochlores are a unique class of materials characterized by a three-dimensional lattice of corner-sharing tetrahedra. However, unlike conventional pyrochlores where all tetrahedra are identical in size, the breathing pyrochlore lattice is composed of alternating large and small tetrahedra. Experimental realizations of the breathing pyrochlore lattice are rare but they do occur in $A$-site ordered spinels, as in the prototype materials LiGaCr$_4$O$_8$ and LiInCr$_4$O$_8$. In this work, we demonstrate that Cr cannot be straightforwardly substituted with other magnetic transition metals while retaining the breathing pyrochlore structure. To explain this observation, we perform density functional theory (DFT) calculations to investigate the formation and stability of LiGaCr$_4$O$_8$ and LiInCr$_4$O$_8$, focusing on the energy scales associated with $A$ and $B$-site orderings as well as the magnetic exchange interactions of Cr ions. We identify the strong octahedral site preference of Cr$^{3+}$ as a key factor in protecting the structural integrity of the pyrochlore sublattice, which in turn enables the breathing distortion to proceed. We also demonstrate that the charge order between the $A$ (Li) and $A'$ sites (Ga or In) is maintained at all temperatures up to decomposition. Furthermore, while the magnetic exchange interactions constitute a relatively small energy scale and therefore do not play a fundamental role in the structural stability of LiGaCr$_4$O$_8$ and LiInCr$_4$O$_8$, magnetism may play a critical role in setting the magnitude of the tetrahedral distortion. Ultimately, we conclude that the scarcity of breathing pyrochlores is a consequence of the stringent requirement on site ordering for their formation.

cond-mat.mtrl-sci↗