Related papers: Small strain induced large piezoelectric coefficie…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
Epitaxial strain provides a powerful, non-chemical route to tune the properties of functional materials by manipulating the coupling between spin, charge, and lattice degrees of freedom. Using density functional theory (DFT) calculations…
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…
Negative Poisson's ratio as the anomalous characteristic generally exists in artificial architectures, such as re-entrant and honeycomb structures. The structures with negative Poisson's ratio have attracted intensive attention due to their…
Here the recently developed size-dependent piezoelectricity and the strain gradient theory of flexoelectricity are compared. In the course of this investigation, the strain gradient theory of flexoelectricity is shown to violate fundamental…
Rare-earth monopnictides have attracted much attention due to their unusual electronic and topological properties for potential device applications. Here, we study rock-salt structured lanthanum monopnictides LaX (X = P, As) by density…
Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate…
Rapid solidification in Additively Manufactured (AM) metallic materials results in the development of significant microscale internal stresses, which are attributed to the printing induced dislocation substructures. The resulting backstress…
Anisotropic two-dimensional layered materials with low-symmetric lattices have attracted increasing attention due to their unique orientation-dependent mechanical properties. Black arsenic (b-As), with the puckered structure, exhibits…
Using molecular dynamics simulations in a planar graphene sheet, we investigate the temperature dependence of its mechanical behavior under uniaxial tensile stress applied either along the armchair or the zigzag direction. Stress-strain…
We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…
The combination of piezoelectricity with other unique properties (like topological insulating phase and intrinsic ferromagnetism) in two-dimensional (2D) materials is much worthy of intensive study. In this work, the piezoelectric…
The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was…
The vibrational and electronic properties of 2-dimensinal (2D) materials can be efficiently tuned by external strain due to their good stretchability. Resonant Raman spectroscopy is a versatile tool to study the physics of phonons,…
The stacked two layered materials with a lattice constant mismatch and/or with twist angle relative to each other can create a moir\'e pattern, modulating the electronic properties of the pristine materials. Here, we combine scanning…
We report on the structural, electronic and magnetic properties of a monolayer of GdAg2, forming a moir\'e pattern on Ag(111). Combining scanning tunneling microscopy and ab-initio spin-polarized calculations, we show that the electronic…
We compute binding energies, Stark shifts, electric-field-induced dissociation rates, and the Franz-Keldysh effect for excitons in phosphorene in various dielectric surroundings. All three effects show a pronounced dependence on the…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
Freestanding ferroelectric membranes have emerged as a versatile tool for strain engineering, enabling the exploration of ferroelectric properties beyond traditional epitaxy. The resulting ferroelectric domain patterns stem from the balance…
Based on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with buckled honeycomb lattices: blue phosphorene, arsenene, and…