Related papers: Piezoelectricity in two-dimensional materials: a c…
The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature ($T$) elasticity of paradigmatic SnSe monolayers -- ferroelectric 2D materials turning paraelectric as their unit cell…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
We investigate a model of a two-component Bose-Einstein condensate residing on an optical lattice. Within a Bogolioubov-approach at the mean-field level, we derive exact analytical expressions for the excitation spectrum of the…
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the…
Elastoresistance describes the relative change of a material's resistance when strained. It has two major contributions: strain induced geometric and electronic changes. If the geometric factor dominates, like in ordinary metals such as…
The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe) are computed as functions of pressure using the Linearized Augmented Plane Wave method with both the local density and generalized gradient…
We report on the experimental characterization of energetic and dynamical instability, two mechanisms responsible for the breakdown of Bloch waves in a Bose-Einstein condensate interacting with a 1D optical lattice. A clear separation of…
Piezoelectricity appears in the inversion asymmetric crystal that converts mechanical deformational force to electricity. Two-dimensional transition metal dichalcolgenide (TMDC) monolayers exhibit the piezoelectric effect due to the…
We have measured the complex surface impedance of 2H-NbSe_2 in the mixed state over a wide range of magnetic field(0-2T) and frequency(10-3000MHz). A crossover between pinned and viscous dynamics of flux-lines is observed at a pinning…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…
Some highly ordered compounds of graphene oxide (GO), e.g., the so-called clamped and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular…
We develop an analytical theory for lattice relaxation in twisted moir\'e heterobilayers, accounting for lattice mismatch, twist, external biaxial heterostrain, and different elastic constants. Starting from continuum elasticity, we derive…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
The elastoplastic behavior of a two-phase stainless steel alloy is explored at the crystal scale for five levels of stress biaxiality. The crystal lattice (elastic) strains were measured with neutron diffraction using tubular samples…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…