相关论文: Structures of bulk hexagonal post-transition-metal…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
Aqueous suspensions of highly charged polystyrene particles with different volume fractions have been investigated for structural ordering and phase behavior using static light scattering (SLS) and confocal laser scanning microscope (CLSM).…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
The competition, coexistence and cooperation of various orders in low-dimensional materials like spin, charge, topological orders and charge-density-wave has been one of the most intriguing issues in condensed matter physics. In particular,…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
We explore the influence of particle softness and internal structure on both the bulk and interfacial rheological properties of colloidal suspensions. We probe bulk stresses by conventional rheology, by measuring the flow curves, shear…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The packing of elastic sheets is investigated in a quasi two-dimensional experimental setup: a sheet is pulled through a rigid hole acting as a container, so that its configuration is mostly prescribed by the cross-section of the sheet in…
We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
This paper presents a consistent computational framework for multiscale 1st order finite strain homogenization and stability analyses of rate-independent solids with periodic microstructures. Based on the principle of multiscale virtual…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…