van der Waals interaction in iron-chalcogenide superconductors

Abstract

We demonstrate that the inclusion of van der Waals dispersive interaction sensibly improves the prediction of lattice constants by density functional theory in iron-chalcogenides (FeCh) superconductor compounds, namely FeSe and FeTe. We show how generalized gradient approximation (GGA) for the exchange correlation potential overestimates the out-of-plane lattice constants in both compounds when compared with experiments. In addition, GGA predicts a too weak bonding between the neutral FeCh layers, with a sensible underestimation of the bulk modulus. van der Waals corrected simulations completely solve both problems, reconciling theoretical results with experiments. These findings must be considered when dealing with theoretical predictions in FeCh compounds.

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Cited by in corpus (15)

• Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation
• Thermoelectric properties of iron-based superconductors and parent compounds
• Nematic antiferromagnetic states in bulk FeSe
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• The influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: the First-principles calculations with van der Waals corrections
• Effect of van der Waals interactions on the stability of SiC polytypes
• Strain effects in monolayer Iron-Chalcogenide superconductors
• Twisted-bilayer FeSe and the Fe-based superlattices
• Pressure induced Lifshitz transition in ThFeAsN
• Electronic properties of the FeSe/STO interface from first-principle calculations
• Nematic state of the FeSe superconductor
• Magnetism and Superconductivity of S-substituted FeTe
• Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
• Electronic structure of ruthenium-doped iron chalcogenides
• Phonon Spectra in the Parent Superconducting Iron-tuned Telluride Fe${}_{1+x}$Te from Inelastic Neutron Scattering and Ab Initio Calculations