Materials Literature
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An optical illusion is an image of a real target perceived by the eye that is deceptive or misleading due to a physiological illusion or a specific visual trick. The recently developed metamaterials provide efficient approaches to generate a perfect optical illusion. However, all existing research on metamaterial illu…
A generalized Dirac equation is derived in order to describe charge carriers moving in corrugated graphene, which is the case for temperatures above 10°K due to the presence of flexural phonons. Such interaction is taken into account by considering an induced metric, in the same spirit as the general relativity approa…
Shifting electrically a magnetic domain wall (DW) by the spin transfer mechanism is one of the future ways foreseen for the switching of spintronic memories or registers. The classical geometries where the current is injected in the plane of the magnetic layers suffer from a poor efficiency of the intrinsic torques ac…
We present an Fe–Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It s…
This paper presents an investigation of the compression properties and air permeability of weft‐knitted spacer fabrics. Twenty spacer fabrics were knitted on a computerized flat knitting machine with different weft knit patterns, spacer yarns, and loop lengths (stitch cam settings). Their compression property and air…
A new experimental approach for the characterization of the lateral elastic modulus of individual nanowires is demonstrated by implementing a micro/nano scale diametrical compression test geometry, using a flat punch indenter inside of a scanning electron microscope (SEM). A 250 nm diameter single crystal silicon nano…
The longitudinal transport problem (the current is applied parallel to some bias magnetic field) in type-II superconductors is analyzed theoretically. Based on analytical results for simplified configurations, and relying on numerical studies for general scenarios, it is shown that a remarkable inversion of the curren…
Combining time-resolved X-ray absorption spectroscopy (XAS) with simultaneous mass spectrometric activity measurements, both performed during catalytic methanol steam reforming, we have studied the dynamic changes of Pd nanoparticles supported on ZnO. The formation of the catalytically active phase PdZn was unambiguou…
We present molecular and lattice dynamics calculations of the thermal conductivity of nanoporous silicon, and we show that it may attain values 10-20 times smaller than in bulk Si for porosities and surface-to-volume ratios similar to those obtained in recently fabricated nanomeshes. Further reduction of almost an ord…
The Zn-paratacamite family, Zn$_{x}$Cu$_{4-x}$(OH)$_{6}$Cl$_{2}$ for $x \, \geq$ 0.33, is an ideal system for studying spin-1/2 frustrated magnetism in the form of antiferromagnetic Cu$^{2+}$ kagome planes. Here we report a new synthesis method by which high quality millimeter-sized single crystals of Zn-paratacamite…
A double-hole-mediated coupling of dopants is unraveled and confirmed in TiO2 by density-functional theory calculations. We find that when a dopant complex on neighboring oxygen sites in TiO2 has net two holes, the holes will strongly couple to each other through significant lattice relaxation. The coupling results in…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by including explicitly the vacuum, of the envelope-function approximation widely employ…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their surface free energies. Removing surface and subsurface Si atoms, we simulate the f…
The issue of the net charge at insulating oxide interfaces is briefly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the net charge at such interfaces is defined by the counting of discrete electrons an…
Aiming at increasing the ferroelectric polarization in AFM-E ortho-\hmo, we investigate the in-plane strain effects on both the magnetic configuration and the polarization by means of density functional theory calculations and model Hamiltonian approaches. Our results show that the net polarization is largely enhanced…
We present calculations of the optical absorption and electroabsorption spectra of graphene nanoribbons (GNRs) using a $\ensuremath{\pi}$-electron approach, incorporating long-range Coulomb interactions within the Pariser-Parr-Pople-model Hamiltonian. The approach is carefully benchmarked by computing quantities, such…
YPO(4) nanoparticles codoped with Eu(3+) (5 at. %) and Bi(3+) (2-10 at. %) have been synthesized by a simple coprecipitation method using a polyethylene glycol-glycerol mixture, which acts as capping agent. It has been found that the incorporation of Bi(3+) ions into the YPO(4):Eu(3+) lattice induces a phase transform…
The electronic states of partially hydrogenated graphene (HG) structures are studied by the density functional theory calculations. Several types of HG configurations, including randomly removing of H pair, randomly removing individual H atoms, and ordered H pairs removal, are investigated. We find that the configurat…
The vast majority of materials shrink in all directions when hydrostatically compressed; exceptions include certain metallic or polymer foam structures, which may exhibit negative linear compressibility (NLC) (that is, they expand in one or more directions under hydrostatic compression). Materials that exhibit this pr…
In this paper, we report a study of graphene and graphene field effect devices after their exposure to a series of short pulses of oxygen plasma. Our data from Raman spectroscopy, back-gated field-effect and magnetotransport measurements are presented. The intensity ratio between Raman 'D' and 'G' peaks, I D / I G (co…