Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy...

The large class of layered ceramics encompasses both van der Waals (vdW) and non-vdW solids. While intercalation of noble metals in vdW solids is known, formation of compounds by incorporation of noble-metal layers in non-vdW layered solids is largely unexplored. Here, we show formation of Ti3AuC2 and Ti3Au2C2 phases with up to 31% lattice swelling by a substitutional solid-state reaction of Au...

Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (on...

We investigate the role of weak clamping forces, typically assumed to be infinite, in carbon nanotube mechanical resonators. Due to these forces, we observe a hysteretic clamping and unclamping of the nanotube device that results in a discrete drop in the mechanical resonance frequency on the order of 5-20 MHz, when the temperature is cycled between 340 and 375 K. This instability in the resona...

We examine the effect of van der Waals (vdW) interactions between atomic force microscope tips and individual carbon nanotubes (CNTs) supported on SiO2. Molecular dynamics (MD) simulations reveal how CNTs deform during atomic force microscopy (AFM) measurement, irrespective of the AFM tip material. The apparent height of a single(double-) walled CNT can be used to estimate its diameter up to ~2...

We report on the energetics of intercalation of lithium, sodium and potassium in graphite by density functional theory using recently developed van der Waals (vdW) density functionals. First stage intercalation compounds are well described by conventional functionals like GGA, but van der Waals functionals are crucial for higher stage intercalation compounds and graphite, where van der Waals in...

Twisted van der Waals (vdW) heterostructures have recently emerged as an attractive platform to study tunable correlated electron systems. However, the quantum mechanical nature of vdW makes their theoretical and experimental exploration laborious expensive. Here we present a simple mimic behavior twisted using acoustic metamaterials comprising interconnected air cavities in steel plate. Our cl...

In this paper, the nonlinear dynamic buckling of double-walled boron-nitride nanotube (DWBNNT) conveying viscous fluid is investigated based on Eringen's theory. BNNT is modeled as an Euler-Bernoulli beam and is subjected to combine mechanical, electrical and thermal loading. The effect of viscosity on fluid-BNNT interaction is considered based on Navier-Stokes relation. The van der Waals (vdW)...

Due to the intrinsic connection between the mechanical properties of carbon nanotubes and their long-ranged interactions, an accurate description for both covalent and van der Waals forces is desired in nanomechanical studies. A tight-binding treatment offers an accurate description for the covalent bonding but fails to account for the long-ranged attractions and for the energy variations of gr...

An efficient method is developed for the microscopic description of the frequency-dependent polarizability of finite-gap molecules and solids. This is achieved by combining the Tkatchenko-Scheffler van der Waals (vdW) method [Phys. Rev. Lett. 102, 073005 (2009)] with the self-consistent screening equation of classical electrodynamics. This leads to a seamless description of polarization and dep...