Materials Literature
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We use neutron diffraction to study the structural and magnetic phase diagram of CeFeAs(1-x)P(x)O. We find that replacing the larger arsenic with smaller phosphorus in CeFeAs(1-x)P(x)O simultaneously suppresses the AFM order and orthorhombic distortion near x=0.4, thus suggesting the presence of a magnetic quantum cri…
The role of frustration and quenched disorder in driving the transformation of a crystal into a glass is investigated in quasi-two-dimensional binary colloidal suspensions. Frustration is induced by added smaller particles. The crystal-glass transition is measured to differ from the liquid-glass transition in quantita…
This paper presents a crystallographically-based constitutive model of a single crystal deforming by climb and glide. The proposed constitutive law is an extension of the rate-sensitivity approach for single crystal plasticity by dislocation glide. Based on this description at single crystal level, a homogenization-ba…
Using nuclear magnetic resonance and quasi-elastic neutron scattering spectroscopic techniques, we obtain experimental evidence of a well-defined dynamic crossover temperature T(L) in supercooled water. We consider three different geometrical environments: (i) water confined in a nanotube (quasi-one-dimensional water)…
We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS) above the conduction band minimum, and that the charge density near…
Thin films of ZnS : Cu nanoparticles were prepared by electron beam evaporation on glass substrates. The Cu content was varied from 0 to 9 at%. XRD examination of the as-prepared films revealed the presence of polycrystalline hexagonal ZnS with preferred orientation depending on the Cu content. As annealing was carrie…
The role of methyl radicals in the networking of sp(2) carbons has been explored through kinetic analysis of mass spectra of the gas-phase products of the pyrolysis of toluene and toluene/acetone mixtures. Pyrolytic reactions were performed in a flow tube reactor at temperatures of 1140-1320 K and a constant total pre…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these semiconductors exhibit a linear relationship when plotted on a log scale against th…
Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID of the Advanced Photon Source, using the method of nuclear resonant inelastic X…
In this letter we present an expression relating the cohesive energy for the A3B5 and A2B6 semiconductors with the product of their ionic charges and nearest neighbor distance. The cohesive energy values of these solids exhibits a linear relationship when plotted on a log-log scale against the nearest neighbor distanc…
We calculate the $3s$- and $4s$-core-level x-ray photoemission spectroscopy (XPS) spectra in the ferromagnetic and nonmagnetic transition metals by developing an \emph{ab initio} method. We obtain the spectra exhibiting the characteristic shapes as a function of binding energy in good agreement with experimental obser…
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be converted to a dense crystalline phase of the same composition by heating to 400…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the projector augmented wave (PAW) method using a basis set of Wannier functions augment…
We report the discovery of a binary icosahedral phase in a Sc-Zn alloy obtained through solution-growth, producing millimeter-sized, facetted, single grain quasicrystals that exhibit different growth morphologies, pentagonal dodecahedra, and rhombic triacontahedra, under only marginally different growth conditions. Th…
We present an experimental and theoretical study of the magnetic field dependence of the mode frequency of thermally excited spin waves in rectangular shaped nanopillars of lateral sizes 60x100, 75x150, and 105x190 nm2, patterned from MgO-based magnetic tunnel junctions. The spin wave frequencies were measured using s…
The half-doped perovskite manganites ${\text{Pr}}_{0.5}{\text{Ca}}_{0.5}{\text{MnO}}_{3}$ and ${\text{La}}_{0.5}{\text{Ca}}_{0.5}{\text{MnO}}_{3}$ in bulk and nanocrystalline form were structurally studied by x-ray and neutron-diffraction methods. The magnetic properties were probed by dc and ac susceptibilities and b…
Using density functional theory and nonequilibrium Green's function (NEGF) formalism, we have theoretically investigated the binding of organic donor, acceptor and metal atoms on graphene sheets, and revealed the effects of the different noncovalent functionalizations on the electronic structure and transport properti…
We report Raman-scattering measurements of ${\text{BaC}}_{6}$, ${\text{SrC}}_{6}$, ${\text{YbC}}_{6}$, and ${\text{CaC}}_{6}$, which permit a systematic study of the phonons and the electron-phonon interaction within the doped graphene layers of these compounds. The out-of-plane carbon phonon softens as the spacing of…
We report on antiferroelectriclike double polarization hysteresis loops in multiferroic ${\text{HoMnO}}_{3}$ thin films below the ferroelectric Curie temperature. This intriguing phenomenon is attributed to the domain pinning by defect dipoles which were introduced unintentionally during film growth process. Electron…
Patterned arrays of ferromagnetic nanoparticles of Co, Ni, and Fe_{\text{50}} Co_{\text{50}} have been synthesized from their ultrathin metal films on SiO_{\text{2}} substrate by nanosecond laser-induced self-organization. The morphology, nanostructure, and magnetic behavior of the nanoparticle arrays were investigate…