Related papers: Transversal flexoelectric coefficient for nanostru…
Long-range ferroelectric crystalline order usually fades away as the spatial dimension decreases, hence there are few two-dimensional (2D) ferroelectrics and far fewer one-dimensional (1D) ferroelectrics. Due to the depolarization field,…
We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is…
Flexoelectricity refers to a linear coupling between the electric polarization and the strain gradient, such as bending or asymmetric compression. This effect is enhanced in nano-scale structures, where grain boundaries or dislocation cores…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
We consider emitting nanoparticles in dielectric nanocomposites with varying refractive index contrast and geometry. For that we develop a simple and universal method to calculate the emission enhancement in nanocomposites that employs…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…
Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…
Ferroelectricity is intriguing for its spontaneous electric polarization, which is switchable by an external electric field. Expanding ferroelectric materials to two-dimensional limit will provide versatile applications for the development…
The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic…
We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is…
We review a recently developed formalism for computing thermoelectric coefficients in correlated matter. The usual difficulties of such a calculation are circumvented by a careful generalization the transport formalism to finite…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
We present a new formulation to calculate the electric conductance of mesoscopic conductors by utilizing the singular value decomposition, which is a mathematical technique to manipulate matrices. Our formulation is useful in treating…
We propose a mechanism for nanoscale energy conversion, an electric voltage induced by a temperature gradient in a junction composed of the same material having exactly the same geometric sizes, but distinct shapes. The proposed effect…
Elastic deformations of graphene can significantly change the flow paths and valley polarization of the electric currents. We investigate these phenomena in graphene nanoribbons with localized out-of-plane deformations by means of…
This review examines the conditions that lead to the formation of flexo-sensitive chiral polar structures in thin films and core-shell ferroelectric nanoparticles. It also analyzes possible mechanisms by which the flexoelectric effect…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…
We calculate the polarization function of Dirac fermions in metallic armchair graphene nanoribbons for an arbitrary temperature and doping. We find that at finite temperatures due to the phase space redistribution among inter-band and…
Flexoelectricity is a type of ubiquitous and prominent electromechanical coupling, pertaining to the response of electrical polarization to mechanical strain gradients while not restricted to the symmetry of materials. However, large…