Related papers: Piezoelectricity in two-dimensional materials: a c…
Active materials are capable of converting free energy into directional motion, giving rise to striking dynamical phenomena. Developing a general understanding of their structure in relation to the underlying non-equilibrium physics would…
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…
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…
Moir\'e superlattice in two-dimensional (2D) materials provides a powerful platform to engineer emergent electronic states, yet the construction of moir\'e superlattices remains lab-scale, involving much trial and error and with little…
Electron irradiation-induced damage is often the limiting factor in imaging materials prone to ionization or electronic excitations due to inelastic electron scattering. Quantifying the related processes at the atomic scale has only become…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
Two-dimensional semiconductors, known as Transition Metal Dichalcogenides (TMDCs), are of great interest among many materials due to their unique 2D characteristics, including exceptional electronic and optical properties. These compounds…
The lattice dynamics of members of the M2Mo6Se6 family of materials with guest ions M = K, Rb, Cs, In, and Tl has been studied using inelastic x-ray scattering and Raman spectroscopy at room temperature, as well as by ab-initio…
Frequency-dependent and temperature-dependent dielectric measurements are performed on double perovskite Tb$_2$NiMnO$_6$. The real ($\epsilon_1$) and imaginary ($\epsilon_2$) parts of dielectric permittivity show three plateaus suggesting…
We investigate self-organized criticality in a two-dimensional electron gas (2DEG) by introducing a lattice-based model that incorporates electron-electron interactions through the concept of coherence length. Our numerical simulations…
This work studies the constitutive response of two- and three-dimensional lattice materials subject to isotropic prestress. The unit cell of the examined lattices is formed by an arbitrary number of junctions attached to a junction.…
Elastic constants of two-dimensional (2D) colloidal crystals are determined by measuring strain fluctuations induced by Brownian motion of particles. Paramagnetic colloids confined to an air-water interface of a pending drop are…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…
This paper analyzes the stress distribution in a two-dimensional elastic disk under diametric loading, with a focus on enhancing the understanding of concrete and rock materials' mechanical behavior. The study revisits the Brazilian test…
We consider a continuum model of active viscoelastic matter, whereby an active nematic liquid-crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time $\tau_C$. To explore the resulting interplay between…
Piezoelectrics are materials that linearly deform in response to an applied electric field. As a fundamental prerequisite, piezoelectric material must possess a non centrosymmetric crystal structure. For more than a century, this remains…