Related papers: Tuneable local order in thermoelectric crystals
Single crystal neutron diffraction reveals two distinct components to the magnetic ordering in geometrically frustrated SrEr$_2$O$_4$. One component is a long-range ordered ${\bf k}=0$ structure which appears below $T_N = 0.75$ K. Another…
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
Curved particles have been shown to stabilize a range of states with unique order in dense suspensions of colloidal bent core liquid crystals. The shape of the colloidal rods encourages the formation of curved director fields. However,…
In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
We investigate a system of equally charged Coulomb-interacting particles confined to a toroidal helix in the presence of an external electric field. Due to the confinement, the particles experience an effective interaction that oscillates…
X-ray photoelectron spectroscopy and diffraction (XPS, XPD) and scanning tunneling microscopy (STM) have been used for study of NbOx-structures on the Nb(110) surface. It is shown that niobium atoms are ordered to form a two-dimensional…
We theoretically demonstrate that the high-critical-temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ (BSCCO) is a natural candidate for the recently envisioned classical space-time crystal. BSCCO intrinsically forms a stack of…
The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
By analogy with the formation of space crystals, crystalline structures can also appear in the time domain. While in the case of space crystals we often ask about periodic arrangements of atoms in space at a moment of a detection, in time…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
The self-assembly of nanocrystals enables new classes of materials whose properties are controlled by the periodicities of the assembly, as well as by the size, shape and composition of the nanocrystals. While self-assembly of spherical…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…