Related papers: On the formation and the stability of suspended tr…
Raman scattering measurements indicate that cis-bridged chains are retained in AuF3 even at a compression of 45 GPa - in contrast to meta-GGA calculations suggesting that structures with such motifs are thermodynamically unstable above 4…
Diamond is a material that offers potential in numerous device applications. In particular, highly boron doped diamond is attractive due to its superconductivity and high Young's Modulus. The fabrication of stable, low resistance, ohmic…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
The structural and magnetic properties of BaMn2Si2O7 have been investigated. The magnetic susceptibility and specific heat, measured using single crystals, suggest that the quasi-one-dimensional magnetism originating from the loosely…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
In the present work we develop a Monte Carlo algorithm of the carbon chains ordered into 2D hexagonal array. The chemical bond of the chained carbon is computed from 1K to 1300K. Our model confirms that the beta phase is more energetic…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Sr_4Cr_3O_9 is the n = 2 member of a family of quasi-one-dimensional compounds A_{n+2}T_{n+1}O_{3n+3} (A = Ca, Sr, or Ba, T = transition metal, and n = 1 to \infty) having a crystal structure which consists of chains of n TO_6 octahedra…
Molecular hydrogen was pressurized in a diamond anvil cell at temperatures between 5 and 83 K. At a sufficiently high pressure, estimated to be between 477 to 491 GPa, hydrogen became metallic, determined by its reflectance in the near…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
We report on the unexpected uniform spin chain physics in CuNCN, the insulating nitride analog of copper oxides. Based on full-potential band structure calculations, we derive the relevant microscopic parameters, estimate individual…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
The results of micro-structural and detailed magnetization studies are reported here for our recently published TbSr2Cu2.7Mo0.3O7+d superconductor with a transition temperature (Tc) at as high as 80 K [1]. From XRD and EDX the sample was…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
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…
We investigate the structural properties and melting behavior of two-dimensional ion crystals in an RF trap, focusing on the effects of ion temperature and trap potential symmetry. We identify distinct crystal structures that form under…
The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…