Applied Physics Letters · 2014 · 37 citations · 26 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsCrystal StructureSolid State PhysicsCrystal LatticeCrystal SymmetryCrystallographyPhase TransitionsSolid-state Phase TransitionsTransformation MechanismsCrystal Lattice SymmetryCrystal Symmetry DeterminationCrystallographic Phase TransitionsHigh-pressure MaterialsInterstitial SitesPressure-induced Phase TransitionsStructural Phase TransitionsVan Der Waals Interactions
We report an anomalous phase transition in compressed In2Se3. The high-pressure studies indicate that In2Se3 transforms to a new isosymmetric R-3m structure at 0.8 GPa whilst the volume collapses by ∼7%. This phase transition involves a pressure-induced interlayer shear glide with respect to one another. Consequently, the outer Se atoms of one sheet locate into the interstitial sites of three Se atoms in the neighboring sheets that are weakly connected by van der Waals interaction. Interestingly, this interlayer shear glide changes the stacking sequence significantly but leaves crystal symmetry unaffected. This study provides an insight to the mechanisms of the intriguing isosymmetric phase transition.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text