We report the kinetics of the topotactic brownmillerite–perovskite phase transition in epitaxial strontium cobaltite (SrCoOx) thin films. Our findings reveal asymmetric switching kinetics between the oxygen‐deficient SrCoO2.5 and oxygen‐rich SrCoO3 phases, driven by the epitaxial strain state. Using phase‐field modelin...
Tadesse Billo Reta, Yan Li, Qing-Teng Zhang et al.· Small Science· 0 citations
Lutetium hydrides (LuH$_x$, $1.75 \leq x \leq 3$) form a diverse series of phases, several of which superconduct under pressure. Characterizing their electronic properties has remained challenging owing to a high propensity for hydrogen defect formation, and recent angle-resolved photoemission (ARPES) measurements reve...
A. Lamichhane, A. Denchfield, Hyeondeok Shin et al.· 0 citations
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicity, and topological magnetic phases. Predicting such emergent behavior requires simultaneously resolving long-range dispersion, short-range o...
Kayahan Saritas, Hyeon-Jong Shin, Jaron T. Krogel et al.· 0 citations
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum contributions. Here, we assess the performance of neural-network variational Monte Carlo (NN-VMC) based on the Psiformer ansatz f...
Aqsa Shaikh, L. Mitas, P. Ganesh et al.· 0 citations
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