Optimizing density-functional simulations for two-dimensional metals
arXiv:2301.01945 · doi:10.1103/PhysRevMaterials.6.124004
Abstract
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory (DFT) provides an ideal approach to predict their basic properties and assist in their design. However, DFT methods have been rarely benchmarked against metallic bonding at low dimensions. Therefore, to identify optimal DFT attributes for a desired accuracy, we systematically benchmark exchange-correlation functionals from LDA to hybrids and basis sets from plane waves to local basis with different pseudopotentials. With 1D chain, 2D honeycomb, 2D square, 2D hexagonal, and 3D bulk metallic systems, we compare the DFT attributes using bond lengths, cohesive energies, elastic constants, densities of states, and computational costs. Although today most DFT studies on 2D metals use plane waves, our comparisons reveal that local basis with often-used PBE exchange-correlation is well sufficient for most purposes, while plane waves and hybrid functionals bring limited improvement compared to the greatly increased computational cost. These results ease the demands for generating DFT data for better interaction with experiments and for data-driven discoveries of 2D metals incorporating machine learning algorithms.
arXiv comment16 pages, 14 figures, 7 tables
References in corpus (19)
- Electric Field Effect in Atomically Thin Carbon Films
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Two Dimensional Atomic Crystals
- VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
- Density functional method for nonequilibrium electron transport
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
- QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
- Density-functional tight-binding for beginners
- A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
- Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials
- Atlas for the properties of elemental 2D metals
- Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
- Dynamical stability of two-dimensional metals in the periodic table
- Plenty of motion at the bottom: Atomically thin liquid gold membrane
- Stability limits of elemental 2D metals in graphene pores
- CuAu, a hexagonal two-dimensional metal
- Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
- Free-standing 2D metals from binary metal alloys