FHI-vibes: Ab Initio Vibrational Simulations

Knoop, Florian; Purcell, Thomas A. R.; Scheffler, Matthias; Carbogno, Christian

doi:10.21105/joss.02671

Cited by 23 publications

(12 citation statements)

References 25 publications

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“…In (e)‐(g), the basis set plane wave cutoff was set to 1.5 times the default given in the PAW library with Gaussian smearing of 0.05 eV and total energy convergence criterion of

{10^{ - 6}}

eV. In both cases, full structural relaxation including lattice vectors and atomic positions considering space‐group symmetries were undertaken as implemented in FHI‐vibes [ 61 ] (a‐b) and the ASE (methods c‐i) till forces and stresses were minimized below a threshold of 0.01 eV Å –1 . The vacuum space of monolayers and bilayers was fixed at 18 Å.…”

Section: Methodsmentioning

confidence: 99%

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

Emrem

Kempt

Finzel

et al. 2022

Advcd Theory and Sims

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Most density functionals lack to correctly account for long-range London dispersion interactions, and numerous a posteriori correction schemes have been proposed in recent years. In van der Waals structures, the interlayer distance controls the proximity effect on the electronic structure, and the interlayer interaction energy indicates the possibility to mechanically exfoliate a layered material. For upcoming twisted van der Waals heterostructures, a reliable but efficient and scalable theoretical scheme to correctly predict the interlayer distance is required. Therefore, the performance of a series of popular London dispersion corrections combined with computationally affordable density functionals is validated. As reference data, the experimental interlayer distance of layered bulk materials is used, and corresponding interlayer interaction energies are calculated using the random phase approximation. We demonstrate that the SCAN-rVV10 and PBE-rVV10L functionals predict interlayer interaction energies and interlayer distances of the studied layered systems within the range of the defined error limits of 10 meV per atom and 0.12 Å, respectively. Semi-empirical and empirical dispersion-corrected functionals show significantly larger error bars, with PBE+dDsC performing best with comparable quality of geometries, but with higher interlayer interaction energy error limits of ≈20 meV per atom.

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“…In (e)‐(g), the basis set plane wave cutoff was set to 1.5 times the default given in the PAW library with Gaussian smearing of 0.05 eV and total energy convergence criterion of

{10^{ - 6}}

Section: Methodsmentioning

confidence: 99%

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

Emrem

Kempt

Finzel

et al. 2022

Advcd Theory and Sims

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show abstract

“…The structures obtained from ReaxFF calculations were verified by comparing the highsymmetry bilayer stackings to structures fully optimized using FHI-vibes [36] and the density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional [37] augmented with the non-local many-body dispersion (MBD) corrections [38]. The intermediate basis set of tier 1 and a converged 12 × 12 × 1 k-grid were used, and a maximum force of 0.02 eV Å −1 was set as the threshold.…”

Section: Methodsmentioning

confidence: 99%

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

Arnold

Ghasemifard

Kuc

et al. 2023

Preprint

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Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the R_h^M (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R_h^M (0°) and lowest-energy H_h^h (60°) configurations. When approaching R_h^M stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K’ valleys. Small twist angles towards the H_h^h configuration (60°) generate H_h^h and H_h^X stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moiré cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moiré cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS2.

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“…[ 36 ] The sampling of structures was performed employing the Atomic Simulation Environment (ASE) [ 37 ] and the Space Group library (spglib). [ 38 ] Phonons and harmonic energies were calculated using FHI‐vibes [ 39 ] and phonopy. [ 40 ] Resistivities and Seebeck coefficients were extracted via Boltzmann Transport Theory as implemented in BoltzTraP2.…”

Section: Methodsmentioning

confidence: 99%

Stacking Polymorphism in PtSe₂ Drastically Affects Its Electromechanical Properties

et al. 2022

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PtSe 2 is one of the most promising materials for the next generation of piezoresistive sensors. However, the large‐scale synthesis of homogeneous thin films with reproducible electromechanical properties is challenging due to polycrystallinity. It is shown that stacking phases other than the 1T phase become thermodynamically available at elevated temperatures that are common during synthesis. It is shown that these phases can make up a significant fraction in a polycrystalline thin film and discuss methods to characterize them, including their Seebeck coefficients. Lastly, their gauge factors, which vary strongly and heavily impact the performance of a nanoelectromechanical device are estimated.

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FHI-vibes: Ab Initio Vibrational Simulations

Cited by 23 publications

References 25 publications

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

Stacking Polymorphism in PtSe₂ Drastically Affects Its Electromechanical Properties

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FHI-vibes: Ab Initio Vibrational Simulations

Cited by 23 publications

References 25 publications

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

London Dispersion‐Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

Stacking Polymorphism in PtSe2 Drastically Affects Its Electromechanical Properties

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Product

Resources

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Stacking Polymorphism in PtSe₂ Drastically Affects Its Electromechanical Properties