Related papers: Transversal flexoelectric coefficients for fifty s…
In this work we present a four component relativistic theoretical investigation of the trihalides of lutetium and lawrencium, LuX3, LrX3 (X= F, Cl, Br, I) respectively using density functional theory (DFT) with different density functional…
Monolayer transition metal dichalcogenides (TMDs) exhibit high nonlinear optical (NLO) susceptibilities. Experiments on MoS$_2$ have indeed revealed very large second-order ($\chi^{(2)}$) and third-order ($\chi^{(3)}$) optical…
Flexoelectricity induced by strain gradient in dielectrics is highly desirable for electromechanical actuating and sensing systems. It is broadly adopted that flexoelectric polarization responds linearly to strain gradient without…
It is highly desirable to discover an electromechanical coupling that allows a dielectric material to generate curvature in response to a uniform electric field, which would add a new degree of freedom for designing actuators.…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We present a computational design methodology for topology optimization of multi-material-based flexoelectric composites. The methodology extends our recently proposed design methodology for a single flexoelectric material. We adopt the…
The dipoles in ferroelectric copolymer P(VDF-TrFE) can be driven by electric field, introducing phonon transport modulations through polarizing molecular chains. The thermal conductivity in single 75/25 P(VDF-TrFE) nanofibers is found to…
The understanding of various types of disorders in atomically thin transition metal dichalcogenides (TMDs), including dangling bonds at the edges, chalcogen deficiencies in the bulk, and charges in the substrate, is of fundamental…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
Atomically thin semiconductors made from transition metal dichalcogenides (TMDs) are model systems for investigations of strong light-matter interactions and applications in nanophotonics, opto-electronics and valley-tronics. However, the…
We study electron transport in composite ferroelectrics --- materials consisting of metallic grains embedded in a ferroelectric matrix. Due to its complex tunable morphology the thermodynamic properties of these materials can be essentially…
Recent theoretical studies show that nanoscale contact on dielectric substrates can induce flexoelectric polarization large enough to drive electron transfer. This has been supported by experimental evidence, indicating that contact…
In this work, we present a compactly supported radial basis function (CSRBF) based meshfree method to analyse geometrically nonlinear flexoelectric nanostructures considering surface effects. Flexoelectricity is the polarization of…
We present a detailed calculation of the linear and nonlinear optical response of four types of monolayer Two-Dimensional (2D) Transition-Metal Dichalcogenides (TMDCs), having the formula $\textrm{MX}_2$ with M=Mo,W and X=S,Se. The…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Ferroelectricity, a spontaneous and reversible electric polarization, is found in certain classes of van der Waals (vdW) material heterostructures. The discovery of ferroelectricity in twisted vdW layers provides new opportunities to…
Using first-principles calculations based on density-functional theory, we investigated the adsorption of pentacene molecules on monolayer two-dimensional transition metal dichalcogenides (TMD). We considered the four most popular TMDs,…
In the first part of this two-paper series, a new Fragile Points Method (FPM), in both primal and mixed formulations, is presented for analyzing flexoelectric effects in 2D dielectric materials. In the present paper, a number of numerical…