The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate coupling between lattice dynamics and electronic effects. This strong interplay makes it challenging to disentangle their individual roles in driving the transition in RNiO
3
. Here, we investigate the structural contribution to the phase transition by employing molecular dynamics (MD) simulations based on a machine-learned interatomic potential with DFT+
U
-level accuracy, where electronic degrees of freedom are not explicitly included. Taking SmNiO
3
as a prototypical system, our simulations show that the structural phase transition is intrinsically temperature-driven and occurs spontaneously via collective lattice distortions. The simulated critical temperature is 340 K and can be further tuned by pressure. These findings provide atomistic insights into the understanding of structural evolution underlying the phase transition and suggest a cooperative interplay between lattice and electronic mechanisms in driving the MIT in
R
NiO
3
.
Group-VA elements readily undergo intricate structural reconstruction and electronic-state evolution under high pressure, exhibiting abundant phase-transition behaviours and exotic superconducting properties, which makes them ideal model systems for investigating the microscopic mechanisms of high-pressure supercondu...
Lan-Xi Luo, Wen-Guang Li, Zheng-Tang Liu et al.· Modern physics letters B· 0 citations
Motivated by the unique characteristics of the phase diagram of 1T-TiSe2, we investigated the complex interplay of excitonic charge density wave (CDW) and superconductivity (SC) on a two-dimensional triangular lattice, each site accommodating two orbitals. In response to various tuning parameters, such as intercalation...
Density functional theory calculations were used to investigate pressure-induced structural phase transitions in the nitride electrides Sr3CrN3 and Ba3CrN3 with nominally Cr4+ (d2 configuration) cations. At ambient conditions, both compounds crystallize in the hexagonal P63/m structure and undergo a transition to the...
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Barocaloric (BC) molecular crystals exhibit order-disorder phase transitions that o9er a promising basis for solid-state heating and cooling. However, rational design of these next-generation materials requires microscopic understanding of the molecular dynamics that drive the transitional entropy change. Quasi-elastic...
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Metal–halide perovskite quantum dots (PQDs) have emerged as highly dynamic nanoscale semiconductors whose optoelectronic properties are governed by a complex interplay of lattice fluctuations, electronic excitation processes, and surface‐mediated interactions. This review provides a comprehensive atomistic perspectiv...
Ghada Al-Assi, Magdi E. A. Zaki, Maharshi B. Shukla et al.· Journal of the Society for I...· 0 citations
