Van der Waals density-functional theory study for bulk solids with BCC, FCC, and diamond structures

Abstract

Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many encouraging approaches have been proposed to combine vdW interactions with standard approximate DFT calculations. Despite many vdW studies, there is no consensus on the reliability of vdW methods. To help further development of vdW methods, we have assessed various vdW functionals through the calculation of structural prop- erties at equilibrium, such as lattice constants, bulk moduli, and cohesive energies, for bulk solids, including alkali, alkali-earth, and transition metals, with BCC, FCC, and diamond structures as the ground state structure. These results provide important information for the vdW-related materials research, which is essential for designing and optimizing materials systems for desired physical and chemical properties.

10 pages, 6 Figures, 3 Tables

References in corpus (3)

• A Higher-Accuracy van der Waals Density Functional
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Testing several recent van der Waals density functionals for layered structures

Cited by in corpus (10)

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• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Orbital-selective Band Hybridisation at the Charge Density Wave Transition in Monolayer TiTe${}_2$
• Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries
• First-principles thermal equation of state of fcc iridium