Related papers: Ab initio study of flexoelectricity in MXene monol…
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…
Most non-ferroelectric two-dimensional materials can be endowed with so-called sliding ferroelectricity via non-equivalent homo-bilayer stacking, which is not applicable to mono-element systems like pure graphene bilayer with inversion…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
A thermodynamic theory of ferroelectric thin film multilayers is developed. The free energy function is written down using a multilayer model in which c-domain layers of one ferroelectric material alternate with a-domain layers of a second…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
Despite ample evidence of their influences on the transport properties of two-dimensional solids, the interrelations of reduced symmetry, electronic and thermal transport, have rarely being discussed in the context of thermoelectric…
Using hybrid density functional calculations including spin-orbit coupling, we compute the strain evolution of the band structure of monolayer 1H-phase transition-metal dichalcogenides, MX$_2$ (M= Mo, W; X= S, Se, Te), emphasizing an…
Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematicp rocedure to extract the relevant…
In a recent letter [Phys. Rev. Lett. 127, 216801 (2021)], the authors introduced the effective flexoelectric coefficient $\mu^\textrm{2D}$ for quantifying the flexoelectric effect in 2D systems, and reported a disagreement with the…
The flexoelectric (FE) effect provides a linear coupling between electric polarization and orientational deformation in liquid crystals. It influences many electrooptical phenomena and it is used in some bistable nematic devices. A…
Dielectric nano-swithes made of the materials that exhibit piezoelectric and/or flexoelectric properties with significant electro-mechanical coupling are considered. In this case, a nonuniform strain field may locally break inversion…
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…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
The integration of transition metal dichalcogenides (TMDs) with ferroelectric substrates is a powerful strategy to modulate their electronic and optical properties. However, the use of relaxor ferroelectrics for this purpose remains…
The thermoelectric transport coefficients of electrons in two recently emerged transition metal dichalcogenides(TMD), MoS2 and WSe2, are calculated by solving Boltzmann Transport equation and coupled electrical and thermal current equations…
Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Interfacial ferroelectricity emerges in heterostructures consisting of nonpolar van der Waals (vdW) layers, greatly expanding the scope of two dimensional ferroelectrics. In particular, the unconventional moire ferroelectricity observed in…