Related papers: Piezoelectricity in two-dimensional materials: a c…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Recently, lattice dynamics of the highly strained europium monoxide, as a promising candidate for strong ferroelectric-ferromagnet material, applied in the next-generation storage devices, attracted huge attention in the solid-state…
The lattice dynamics of LaFeAsO_{1-x}F_{x} (x=0, 0.1) and PrFeAsO_{1-y} (y~0.1) are investigated using inelastic x-ray scattering and ab-initio calculation. Measurements of powder samples provide an approximation to the phonon DOS, while…
The local atomic structure and lattice dynamics of two isostructural layered transition metal dichalcogenides (TMDs), 1T-TiSe$_2$ and 1T-VSe$_2$, were studied using temperature-dependent X-ray absorption spectroscopy at the Ti, V, and Se…
Within the modified four-sublattice model of RbHSO$_{4}$ with taking into account the piezoelectric coupling to the strains $\varepsilon_i$, $\varepsilon_4$, $\varepsilon_5$, and $\varepsilon_6$, the polarization components, static and…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
A new microscopic derivation of the elastic constants of amorphous solids is presented within the framework of nonaffine lattice dynamics, which makes use of a perturbative form of the low-frequency eigenvectors of the dynamical matrix…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
Piezoelectricity offers precise and robust conversion between electricity and mechanical force. Here we report the first experimental evidence of piezoelectricity in a single layer of molybdenum disulfide (MoS2) crystal as a result of…
Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni$_{50}$Mn$_{34}$In$_{16}$ magnetic superelastic composition. The paper reports the…
The use of multifunctional composite materials adopting piezo-electric periodic cellular lattice structures with auxetic elastic behavior is a recent and promising solution in the design of piezoelectric sensors. In the present work,…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…
We implement a total-energy minimization scheme to allow for relaxation of atomic positions in density functional calculations for two-dimensional (2D) systems using a mixed basis set. The basis functions consist of products of 2D plane…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
VO2 is well known for its dual phase transitions; electrical as well as structural, at a single temperature of 340K. The low temperature structural phases of VO2 are different from its high temperature counterpart by means of structural…
A simple one-dimensional lattice model is suggested to describe the experimentally observed plateau in force-stretching diagrams for some macromolecules. This chain model involves the nearest-neighbor interaction of a Morse-like potential…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Dynamical theories for piezotronic and piezo-phototropic devices are incomplete. In this work, we aim to establish a theoretical method for modelling dynamic characteristics of devices exhibiting these two emerging phenomena. By taking the…