相关论文: Structure effect on intrinsic piezoelectricity in …
Photostriction is predicted for SnS and SnSe monolayers, two-dimensional ferroelectrics with rectangular unit cells (the lattice vector $\mathbf{a}_1$ is larger than $\mathbf{a}_2$) and an intrinsic dipole moment parallel to $\mathbf{a}_1$.…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
The intrinsic magnetic layered topological insulator MnBi2Te4 with nontrivial topological properties and magnetic order has become a promising system for exploring exotic quantum phenomena such as quantum anomalous Hall effect. However, the…
The absence of both the inversion symmetry and out-of-plane mirror symmetry together with spin-orbit coupling (SOC) can induce novel electronic and piezoelectric properties. In this work, the piezoelectric properties along with carrier…
MnBi$_2$Te$_4$ and MnBi$_4$Te$_7$ are antiferromagnetic topological insulators belonging to the MnBi$_{2n}$Te$_{3n+1}$ series, where structural layering provides a natural route to tune magnetic interaction in van der Waals magnets. Despite…
Due to their great potential in electronics, optoelectronics and piezoelectronics, Janus transition metal dichalcogenide (TMD) monolayers have attracted increasing research interest, the MoSSe of which with sandwiched S-Mo-Se structure has…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
According to topological quantum chemistry, a class of electronic materials have been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessarily have their centers located on some empty…
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demonstrated that they also control the internal geometrical…
We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
In this study, we achieved the improvement of uniaxial perpendicular magnetic anisotropy (PMA) in the W/MgAl2O4/CoFeMnSi/W/CoFeMnSi/MgAl2O4/W heterostructure by manipulating the annealing temperature (TA) [350 C, 450 C, and 550 C]. We…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
The spatially inhomogeneity in a magnetic crystal give rise to electric polarization, which is known as inhomogeneous magnetoelectric effect. Similarly, an inhomogeneous magnetoelectronic effect in a conducting multiferroic material give…
In one-dimensional (1D) metallic systems, the diverging electron susceptibility and electron-phonon coupling collaboratively drive the electrons into a charge density wave (CDW) state. However, strictly 1D system is unstable against…
A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…
Proximity effects in two-dimensional (2D) van der Waals heterostructures offer controllable ways to tailor the electronic band structure of adjacent materials. Exchange proximity in particular is important for making materials magnetic…
We investigated the thermoelectric properties of the 2D monolayer of WX2N4 using Density Functional Theory combined with Boltzmann Transport Equation. We obtained an outstanding thermoelectric figure of merit of 0.91 at 400K for p-type…
The novel electronic structures can induce unique physical properties in two-dimensional (2D) materials. In this work, we report isolated highly localized bands in $\mathrm{YbI_2}$ monolayer by the first-principle calculations within…
Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers with buckled honeycomb structure. It is found that all these…