相关论文: Theoretical study on RbCl crystal with M\"{o}bius …
In-situ high pressure single crystal X-ray diffraction study reveals that the quantum material CaMn$_2$Bi$_2$ undergoes a unique plane to chain structural transition between 2 and 3 GPa, accompanied by a large volume collapse. CaMn2Bi2…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
We discuss the possibility of realizing metal-insulator transitions with ultracold atoms in two-dimensional optical lattices in the presence of artificial gauge potentials. Such transitions have been extensively studied for magnetic fields…
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can…
A Hubble-induced phase transition is a natural spontaneous symmetry breaking mechanism allowing for explosive particle production in non-oscillatory models of inflation involving non-minimally coupled spectator fields. In this work, we…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
Depending on the volume fraction and interparticle interactions, colloidal suspensions can form different phases, ranging from fluids, crystals, and glasses to gels. For soft microgels that are made from thermoresponsive polymers, the…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
We study metastability and nucleation for the Blume-Capel model: a ferromagnetic nearest neighbour two-dimensional lattice system with spin variables taking values in -1,0,+1. We consider large but finite volume, small fixed magnetic field…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
We report on the results of theoretical simulations of the electron channeling in a bent silicon crystal. The dynamics of ultra-relativistic electrons in the crystal is computed using the newly developed part [1] of the MBN Explorer package…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
Transport properties of Ce$_{0.85}$F0.15SbS$_{2}$ and undoped CeOSbS$_{2}$ under high pressure were investigated experimentally and theoretically. Electrical resistivity measurements of the Ce$_{0.85}$F0.15SbS$_{2}$ single crystals were…
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
A superconducting transition in the temperature dependence of the ab-plane resistivity of underdoped YBa_2Cu_3O_{6+x} crystals in the range T_c<30 K has been investigated. Unlike the case of samples with the optimal level of doping, the…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…