The first-order structural phase transition in Nb3Cl8 is entropy-driven, with the alpha phase stabilized by softer phonons and larger paramagnetic spin entropy while the beta phase is favored by interlayer dimerization that hardens phonons and quenches spin entropy via singlets.
High temperature series expansions of S = 1/2 Heisenberg spin models: Algorithm to include the magnetic field with optimized complexity.SciPost Phys., 17:105, 2024
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Entropy-Driven Structural Phase Transition in Nb$_3$Cl$_8$ via Density Functional Theory and an Effective Model
The first-order structural phase transition in Nb3Cl8 is entropy-driven, with the alpha phase stabilized by softer phonons and larger paramagnetic spin entropy while the beta phase is favored by interlayer dimerization that hardens phonons and quenches spin entropy via singlets.