相关论文: First-principles discovery of stable two-dimension…
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…
We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ are rather sensitive…
A capacitive displacement system was constructed to measure the electric-field-induced piezoelectric strain in the simple form of either a bulk or thin film. The system can determine an AC displacement of 2 pm precisely by using a lock-in…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Online and real-time sensing and monitoring of the health state of complex structures, such as aircraft and critical components of power stations, are essential aspects of research in dynamics. Several types of sensors are used to capture…
As the Si-based transistors scale down to atomic dimensions, the basic principle of current electronics, which heavily relies on the tunable charge degree of freedom, faces increasing challenges to meet the future requirements of speed,…
Biomolecular crystals, such as amino acids, peptides, and proteins, have emerged as potential next generation piezoelectric materials due to their low-cost, biocompatibility, eco-friendliness, and reduced permittivity versus ceramics.…
In this work, a new methodology for comparing high power performance of different piezoelectric materials is presented. When comparing high power performance of piezoelectric materials of varying compositions and vibration modes, there…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
1-3 type, 1-3-2 type and 2-1-3 type piezoelectric composites are three proper smart materials for the design and manufacture of ultrasonic transducers. They have been proposed in different stages but possess similar properties. Compared…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
The intrinsic flexible character of polymeric materials also causes remarkable strain deformations along directions perpendicular to the applied stress. Here the biaxial response in the shear piezoelectricity of polyvinylidenefluoride…
The paper proposes a simple and efficient method to study the dielectric properties of composite materials modeled using very large random resistor-capacitor (RC) networks. The algorithm is based on the Frank-Lobb reduction scheme and…
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…
Interest in two dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac Fermion in graphene, but also as a new paradigm in which stacking layers of…
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of the Born charge tensors as charge ellipsoids have provided…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…