Interplanar stiffness in defect-free monocrystalline graphite

Abstract

The interplanar bond strength in graphite has been identified to be very low owing to the contribution of the van der Waals interaction. However, in this study, we use microscopic picosecond ultrasound to demonstrate that the elastic constant, $C_{33}$, along the $c$ axis of defect-free monocrystalline graphite exceeds 45 GPa, which is higher than reported values by 20\%. Existing theories fail to reproduce this strongly correlated interplanar system, and our results, thus, indicate the necessity for improvement. Since the LDA+U+RPA method, including both random phase approximation correlation and short-range correlation in $p$ Wannier orbitals, shows better agreement with the observation than LDA or even than ACFDT-RPA, the experimental results indicate non-negligible electron correlation effects with respect to both the short-range and long-range interactions.

arXiv comment(Main text) 5 pages, 3 figures, (Supplementary material A) 2 pages, 2 figures, (Supplementary material B) 12 pages, 1 figure

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Accurate Measurement of the Cleavage Energy of Graphite
• The nature and strength of inter-layer binding in graphite
• Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
• The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
• Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands
• Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• A Rigorous Extension of the Kohn-Sham Equation for Strongly Correlated Electron Systems
• A self-consistent first-principles calculation scheme for correlated electron systems
• Theorems on ground-state phase transitions in Kohn-Sham models given by the Coulomb density functional

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