Materials Literature
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We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent part of the SF energy functional. The size of interactions used in it are determ…
Tri- and nonaferrocenyl thiol dendrons have been synthesized and used to assemble dendronized gold nanoparticles either by the ligand-substitution method from dodecanethiolate-gold nanoparticles (AB(3) units) or Brust-type direct synthesis from a 1:1 mixture of dodecanethiol and dendronized thiol (AB(9) units). The de…
Glasses containing mixtures of cations and anions of nominal compositions [Sb 2 O 3 ] x – [ZnCl 2 ] 1− x where x = 0.25, 0.50, 0.75, and 1.00, have been studied by means of neutron diffraction and Raman and Mössbauer spectroscopy. There is preferential bonding within the system with the absence of Sb–Cl bonds. Antimon…
(Pb, Nb)(Zr, Sn, Ti)O 3 antiferroelectric (AFE) thin films have been fabricated on LaNiO 3 /Pt/Ti/SiO 2 /Si wafers using a sol–gel process. The electric field-induced antiferroelectric-to-ferroelectric (AFE–FE) phase transformation behaviour and its dependence on the temperature were examined by investigating the diel…
The self-assembly of [W(CN)8]4− with cis-[CoIII(N4)Cl(OH2)]2+ {N4 = trien = triethylenetetraamine and tren = tris(2-aminoethylene)amine} in aqueous solution generates supramolecular assemblies: K2[CoIII(trien)]2[WIV(CN)8]2·8H2O·EtOH (1) and K2[CoIII(tren)]2[WIV(CN)8]2·9H2O (2). The crystal structure of 2 has been dete…
This study focuses on modelling the behaviour of single crystal tantalum in Stage 0 characterized by the large activity of edge dislocations and relative inactivity of screw dislocations. The multiplication of dislocation density is investigated using dislocation dynamics (DD) simulations and a dislocation density bas…
The optical properties of the antiperovskite superconductor MgCNi 3 have been calculated using the full-potential linearized augmented-plane-wave method within the generalized gradient approximation scheme for the exchange–correlation potential. In order to fully elucidate the optical properties of MgCNi 3 , the diele…
We discuss in this paper the magnetic and structural parameters of Fe/V and Fe/Co multilayers. The electronic structure, magnetic moments (spin and orbital) and Curie temperatures as well as the magneto-crystalline anisotropy are calculated using first principles theory. Although theory is fairly successful in reprodu…
Polarized Raman spectra of the calcium vanadium oxide bronze β-Ca 0.33 V 2 O 5 are measured in the temperature range between 300 and 20 K. The charge ordering phase transition at about 150 K is characterized by the appearance of new Raman-active modes in the spectra, and by anomalies in the electronic background scatt…
The increase of the curvature of the interface between the rigid mesogenic core and the aliphatic chains in the hexacatenar tridentate ligand L3 overcomes the considerable expansion brought by the complexation of bulky metallic cores, thus leading to organized cubic mesophases for monometallic zincII and lanthanideIII…
Molecular dynamics simulations have been performed for a large-scale system consisting of 400 000 atoms of liquid metal Al. To describe the complex microstructural evolutions in the liquid system during the rapid cooling processes, the tracing atom method and cluster bond-type index method have been used. It is demons…
The high-loaded (48-60 wt.%) 2-4 nm tetragonal ZrO2 phase inserted in mesostructured silica SBA-15 by chemical solution decomposition (CSD) of Zr(n-PrO)4 and activated at 873 K displayed approximately 3 times higher capacity for surface sulfate ions and, respectively, 1.5-2.2 times higher catalytic activity per gram o…
The topology and the trace of ferroelastic domains, namely W walls, of Ca-doped lead orthophosphate (Pb 1− x , Ca x ) 3 (PO 4 ) 2 with a Ca content of 2.7% mol were studied on the monoclinic cleavage plane (100) using contact mode atomic force microscopy. Furthermore, conducting atomic force microscopy was applied usi…
In the cubic C-type rare-earth (R) sesquioxides, C-R 2 O 3 , the trivalent R ions (R 3+ ) occupy two different crystallographic sites with S 6 and C 2 symmetries. The R ions in the C 2 lattice site have been studied intensively whereas the properties of the R 3+ ions in the S 6 site are largely unknown or the data are…
γ-Ga2O3 and α-Ga2O3 samples were prepared as single-phase materials having a high surface area. 71Ga NMR showed the simultaneous presence of tetracoordinated (GaIV) and hexacoordinated (GaVI) in γ-Ga2O3, whereas in α-Ga2O3 most of the gallium present was found to be as GaVI. However, the apparent rate of methanol conv…
The single-crystal X-ray structure of 2,3,6,7,10,11-hexaethoxy-1-nitrotriphenylene confirms earlier calculations of the molecular geometry and shows that the α-nitro substituent imparts a helical twist to the triphenylene nucleus. Within the crystal, the molecules are arranged in tilted columns on an oblique lattice,…
The layered oxides LiNi1−xMnxO2 (x = 0.1–0.5) were synthesized and characterized using synchrotron X-ray diffraction, TOF neutron diffraction, SQUID magnetometry, ICP spectroscopy, XAFS, and electrochemical measurements. All the samples were single-phase and adopted the α-NaFeO2 structure; LiNi1−xMnxO2 can be represen…
Axially chiral bis(azo) derivative 1 undergoes photochemical isomerisation, which can be seen with circular dichroism and pitch measurements of the induced cholesteric phases.
We present a theoretical analysis of low-temperature quenching of one-dimensional Frenkel excitons that are localised by moderate on-site (diagonal) uncorrelated disorder. Exciton diffusion is considered as an incoherent hopping over localization segments and is probed by the exciton fluorescence quenching at point tr…
The high resistivity of many bulk and film samples of MgB2 is most readily explained by the suggestion that only a fraction of the cross-sectional area of the samples is effectively carrying current. Hence the supercurrent (Jc) in such samples will be limited by the same area factor, arising for example from porosity…