Related papers: Tuneable local order in thermoelectric crystals
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Exploring structural order in disordered systems including liquids and glasses is an intriguing but challenging issue in condensed matter physics. Here we construct a new parameter based on the angular distribution function of particles and…
Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
The phenomenology of glass-forming liquids is often described in terms of their underlying, high-dimensional potential energy surface. In particular, the statistics of stationary points sampled as a function of temperature provides useful…
Motivated by recent experimental findings, we investigate the possible occurrence and characteristics of quasicrystalline order in two-dimensional mixtures of point dipoles with two sorts of dipole moments. Despite the fact that the dipolar…
For the first time, the crystal structure of the Kob-Andersen mixture has been probed by genetic algorithms calculations. The stable structures of the system with different molar fractions of the components have been identified and their…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Periodically structured materials can sustain both optical and mechanical excitations which are tailored by the geometry. Here we analyze the properties of dispersively coupled planar photonic and phononic crystals: optomechanical crystals.…
The local structure in high temperature superconductors is nowadays considered a key point for understanding superconductivity mechanism. MgB2 has a well-known simple structure; but its local structure remains quite unexplored. This is due…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
A series of Pb-free ferroelectric materials Ba0.9Sr0.1Ti1-xSnxO3 (BSTS-x) with 0 < x < 0.15 was successfully prepared via solid-state reaction method. The effect of Sn substitution on the crystal structure, microstructure, dielectric…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
Structural defects in a crystal are responsible for the "two length-scale" behavior, in which a sharp central peak is superimposed over a broad peak in critical diffuse X-ray scattering. We have previously measured the scaling behavior of…
We propose that systems exhibiting compositional patterning at the nanoscale, so far assumed to be due to some kind of ordered phase segregation, can be understood instead in terms of coherent, single phase ordering of minority motifs,…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Crystallization of a classical two-dimensional one-component plasma (electrons interacting with the Coulomb repulsion in a uniform neutralizing positive background) is investigated with a molecular dynamics simulation. The positional and…