相关论文: Low energy phases of bilayer Bi predicted by struc…
Negative piezoelectrics contract in the direction of applied electric field, which are opposite to normal piezoelectrics and rare in dielectric materials. The raising of low dimensional ferroelectrics, with unconventional mechanisms of…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…
We investigate topological phases in two-dimensional Bi/Sb honeycomb crystals considering planar, buckled, freestanding and deposited on a substrate structures. We use the multi-orbital tight-binding model and compare results with density…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the hydrogen storage purpose. In addition to the previously proposed structures, many new low-energy structures of zinc…
GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature $T_c$ well below the melting point. Its consequences on material…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
The phase diagram of crystalline bilayers of particles interacting via a Yukawa potential is calculated for arbitrary screening lengths and particle densities. Staggered rectangular, square, rhombic and triangular structures are found to be…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
We study the band structure of phases induced by depositing bilayer graphene on a transition metal dichalcogenide monolayer. Tight-binding and low-energy effective Hamiltonian calculations show that it is possible to induce topologically…
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
A real-space method using generating integers is used to classify the possible moire patterns for two equal hexagonal lattices. The result is that the rotations that take (n,m) to (m,n) with n,m relatively prime form the fundamental moire…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
Developing a low-energy model is essential for understanding unconventional superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$. Here, we analyze distinct low-energy scenarios of the normal state by downfolding the ab-initio determined…
We search for low-lying resonances in the B8 and Li8 nuclei using a microscopic cluster model and a variational scattering method, which is analytically continued to complex energies. After fine-tuning the nucleon-nucleon interaction to get…
Recent studies of La$_3$Ni$_2$O$_7$ have identified a bilayer (2222) structure and an unexpected alternating monolayer-trilayer (1313) structure, both of which feature signatures of superconductivity near 80 K under high pressures. Using…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…