相关论文: Resolving the structure of TiBe$_{12}$
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
The dynamics of classical $\phi^4$ theory under weak and strong thermal gradients is studied. We obtain the thermal conductivity of the theory including its temperature dependence. Under moderately strong thermal gradients, the temperature…
Polar skyrmions are topologically stable, swirling polarization textures with particle-like characteristics, which hold promise for next-generation, nanoscale logic and memory. While understanding of how to create ordered polar skyrmion…
Solid-solid phase transitions are ubiquitous in nature, but the kinetic pathway of anisotropic particle systems remains elusive, where the coupling between translational and rotational motions plays a critical role in various kinetic…
Advances in creating stable dipolar Bose systems, and ingenious box traps have generated tremendous interest. Theory study of dipolar bosons at finite temperature (T) has been limited. Motivated by these, we study 2D dipolar bosons at…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
The phase structure of 2-dimensional topological insulators under a sufficiently strong electron-electron interaction is investigated. The effective theory is constructed by extending the idea of the Kane-Mele model on the graphenelike…
In this work, we study lattice structures that exhibit a bistable behavior, i. e., they can snap from one stable state to another, and are also completely reversible, capable of reverting back to its original state through a heat treatment.…
Three structural populations with distinct average mobility are identified within an equilibrium two-dimensional Lennard-Jones fluid simulated via molecular dynamics at a constant temperature and varying density. Quantifying the structure…
We study the steady state of an assembly of microtubules in a confined volume, analogous to the situation inside a cell where the cell boundary forms a natural barrier to growth. We show that the dynamical equations for growing and…
A new procedure of trial variational wave functional is proposed for investigating the mass renormailzation and the local structure of the ground state of a one-dimensional quantum sine-Gordon model with linear spatial modulation, whose…
Disordered solids exhibit unusual properties of their vibrational states and thermal conductivities. Recent progresses have well established the concept of "elastic heterogeneity", i.e., disordered materials show spatially inhomogeneous…
The cytosol state in living cell is treated as homogeneous phase equilibrium with a special feature: the pressure of one phase is positive and the pressure of the other is negative. From this point of view the cytosol is neither solution…
We predict an antipolar instability in hexagonal LaN using first-principles density functional theory. Starting from a nonpolar hexagonal phase, we identify competing polar and antipolar zone-center phonon instabilities. Condensation of the…
The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of…
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and Li10GeP2O12(LGPO) through extended Car-Parrinello molecular…
Chiral phonons, originally identified in two-dimensional hexagonal lattices and later extended to kagome, square, and other lattices, have been extensively studied as manifestations of broken inversion and time-reversal symmetries in…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…