相关论文: First-principles discovery of stable two-dimension…
Resistive memory based on 2D WS2, MoS2, and h-BN materials has been studied, including experiments and simulations. The influences with different active layer thicknesses have been discussed, including experiments and simulations. The…
In this paper, the stability of longitudinal vibrations for transmission problems of two smart-system designs are studied: (i) a serially-connected Elastic-Piezoelectric-Elastic design with a local damping acting only on the piezoelectric…
There is an important difference between piezoelectric polymer films and solid crystals for the application to piezoelectric generators. In the case of polymers, the optimal piezoelectric response imposes {\it a large bending regime}.…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
In the development of active animate materials, electromechanical coupling is highly attractive to realize mechanoresponsive functionality. Piezoelectricity is the most utilized electromechanical phenomenon due to the wide availability of…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
Due to their combination of mechanical stiffness and flexibility, two-dimensional (2D) materials have received significant interest as potential electromechanical materials. Flexoelectricity is an electromechanical coupling between strain…
High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements.…
Two-dimensional (2D) materials naturally form moir\'{e} patterns with other crystalline layers, such as other 2D material or the surface of a substrate. These patterns add a nanoscale characteristic length in the form of a superlattice: the…
The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Moir\'e patterns made of two-dimensional (2D) materials represent highly tunable electronic Hamiltonians, allowing a wide range of quantum phases to emerge in a single material. Current modeling techniques for moir\'e electrons requires…
Disordered stealthy hyperuniform dielectric composites exhibit novel electromagnetic wave transport properties in two and three dimensions. Here, we carry out the first study of the electromagnetic properties of one-dimensional (1D)…