相关论文: Designing ABO3 crystal structure with Lennard-Jone…

We show that non-Abelian lattice gauge fields can be simulated with a single component ultra-cold atomic gas in an optical lattice potential. An optical lattice can be viewed as a Bravais lattice with a $N$-point basis. An atom located at…

Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…

Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…

Computer modeling of formation of the one-dimensional and three-dimensional monatomic nanostructures by the method of atom-atom potentials was done. The arrangement of atoms was defined on the basis of the energy minimum. Our calculations…

Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…

A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

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…

A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…

The paradigm of electrons interacting with a periodic lattice potential is central to solid-state physics. Semiconductor heterostructures and ultracold neutral atomic lattices capture many of the essential properties of 1D electronic…

Mixtures of lipids and cholesterol are commonly used as model systems for studying the formation of liquid-ordered ($L_o$) domains in heterogeneous biological membranes. The simplest model system exhibiting coexistence between $L_o$ domains…

Fibers of bent-core liquid crystals present an internal structure of a rolled smectic layer and can be used as optical waveguides. We used a field-theoretical Monte Carlo simulation to analyze the internal configuration of such fibers as a…

Multipole symmetries are of interest in multiple contexts, from the study of fracton phases, to nonergodic quantum dynamics, to the exploration of new hydrodynamic universality classes. However, prior explorations have focused on continuum…

A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…

The existence and stability of solitons in Bose-Einstein condensates with attractive inter-atomic interactions, described by the Gross-Pitaevskii equation with a three-dimensional (3D) periodic potential, are investigated in a systematic…

The crystal structure determines many of the physical properties of oxide perovskites (ABO$_3$) and only a tiny modification of the lattice structure causes major changes in the functional properties through the interplay among spin,…

Standard optical potentials use off-resonant laser standing wave induced AC-Stark shift. In a recent development [Phys. Rev. Lett. {\bf 117}, 233001 (2016)] a three-level scheme in $\Lambda$ configuration coupled coherently by resonant…

Scanning tunneling microscopy is a powerful tool to build artificial atomic structures even not exist in nature but possess exotic properties. We here constructed Lieb lattices with different lattice constants by real atoms, i.e., Fe atoms…

Interstitial hydrogen and deuterium in body-centered-cubic metals constitute archetypal quantum tunneling systems. Their relevance has been renewed by the connection between hydrogenic tunneling in Nb and defect-induced decoherence in…

The equilibrium phase diagram of a 1:1 symmetrical mixture composed of oppositely charged colloids is calculated using Monte Carlo simulations. We model the system by the DLVO effective interaction potential. The phase diagram is similar to…