Related papers: Ab initio study of flexoelectricity in MXene monol…
Flexoelectricity is defined as the coupling between strain gradient and polarization, which is expected to be remarkable at nanoscale. However, measuring the flexoelectricity at nanoscale is challenging. In the present work, an analytical…
The paper investigates the influence of the magnetic field on the behavior of 180-degree domain boundaries in a uniaxial ferromagnetic film with inhomogeneous magnetoelectric interaction. It is shown that, depending on the magnitude and…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
FeXMn1-XS (0 <x< 0.3) synthesized on the basis of {\alpha}-MnS are the novel Mott-type substances with the rock salt structure. Neutron diffraction study shows that the shift of the Neel temperature of these materials from 150 (x = 0) to…
The approach to calculating the effective dielectric and magnetic response in bounded composite materials is developed. The method is essentially based on the renormalisation of the dielectric matrix parameters to account for the surface…
The structure of 180-degree uncharged rotational domain wall in a multiaxial ferroelectric film is studied within the framework of analytical Landau-Ginzburg-Devonshire (LGD) approach. The Finite Element Modelling (FEM) is used to solve…
The flexoelectric conversion of mechanical to electrical energy in nematic liquid crystals is investigated using continuum theory. Since the electrical energy produced cannot exceed the mechanical energy supplied, and vice-versa, upper…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Van der Waals (vdW) materials have greatly expanded our design space of heterostructures by allowing individual layers to be stacked at non-equilibrium configurations, for example via control of the twist angle. Such heterostructures not…
Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…
The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…
The combination of piezoelectricity with other unique properties (like topological insulating phase and intrinsic ferromagnetism) in two-dimensional (2D) materials is much worthy of intensive study. In this work, the piezoelectric…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
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,…
Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…
We draw motivation from recent experimental studies and present a comprehensive study of magnetothermoelectric transport in a graphene monolayer within the linear response regime. We employ the modified Kubo formalism developed for thermal…
Electric conduction mechanisms are studied in the pressed nanoflake powder of the molybdenum-disulfide-oxide (MoSxOy) depending on their content and structure. The MoSxOy nanoflakes were prepared by reaction of (NH4)6Mo7O24 with thiourea in…
The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual…
We analytically derive the elastic, dielectric, piezoelectric, and the flexoelectric phenomenological coefficients as functions of microscopic model parameters such as ionic positions and spring constants in the two-dimensional…