Systematic trends in boron icosahedral structured materials

Boron materials exist in many different structures with an important similarity that they all contain connected B₁₂ icosahedra. Various structures that hold potential for super-hard material properties are examined using ab initio computational techniques. Systematic trends are established. The charge density between all B-B bonds in each structure that are examined and it is suggested that hardness of the material may, in part, relate to the average charge density between the boron bonds. Atoms connecting the B icosahedra donating charge that enhance the strength of the B-B bonds.     

First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals

Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.     

Synthesis of new La nitrides at high pressure and temperature

We have succeeded in synthesizing two new lanthanum nitrides in a supercritical nitrogen fluid at high pressure (about 30 GPa) and high temperature (about 2000 K), using a diamond anvil cell and a YAG laser heating system. These nitrides were found to be stable down to 5 GPa and ∼300 K in a nitrogen atmosphere. One of the new lanthanum nitrides is a cubic P lattice-type phase, which is a main phase synthesized nitride. The calculated lattice parameter is at 5 GPa, 300 K. The other nitride is of a trigonal P lattice-type. The calculated lattice parameters are and at 5 GPa, 300 K. The most likely phase of the former new La nitride is , the structure of which may be similar to the   Mn₂O₃-type (Ia80). The phase of the latter nitride is , the structure of which is the same as the   La₂O₃-type (hP5).     

Elastic Properties of Rutile TiO2 at High Temperature

Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory （DFT） and the quasi-harmonic Debye model The six independent elastlc constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli BH and GH, as well as the Debye temperature ⊙D.     

Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.     

Electrical and Optical Properties of Bulk ZnO Single Crystal Grown by Flux Bridgman Method

Zinc oxide （ZnO） single crystals are grown by the modified vertical Bridgman method using a PbF2 flux. The maximum size of the as-grown ZnO crystal is about Φ25 mm×5mm. The transmittance of the as-grown ZnO crystal is more than 70% in the range of 600-800hm and the optical band gap is estimated to be 3.21eV. The photoluminescence spectrum indicates that the as-grown ZnO crystal has a very low concentration of native defects and is much closed to its stoichiometry. The electrical measurement exhibits that the ZnO crystal has low electrical resistivity of 0.02394Ωcm^-1 and a high carrier concentration of 2.10×10^18cm^-3.     

Growth and properties of magnetron cosputtering grown MnxGe1−x on Si (001)

We have grown Mn_xGe_1−x films (x=0, 0.06, 0.1) on Si (001) substrates by magnetron cosputtering, and have explored the resulting structural, morphological, electrical and magnetic properties. X-ray diffraction results show there is no secondary phase except Ge in the Mn_0.06Ge_0.94 film while new phase appears in the Mn_0.1Ge_0.9 film. Nanocrystals are formed in the Mn_0.06Ge_0.94 film, determined by field-emission scanning electron microscopy. Hall measurement indicates that the Mn_0.06Ge_0.94 film is p-type semiconductor and hole carrier concentration is 6.07×10¹⁹ cm⁻³ while the Mn_xGe_1−x films with x=0 has n-type carriers. The field dependence of magnetization was measured using alternating gradient magnetometer, and it has been indicated that the Mn_0.06Ge_0.94 film is ferromagnetic at room temperature.     

Structure, catalysis and atomic reactions on the nano-scale: a systematic approach to metal hydrides for hydrogen storage

We show how reducing structure, catalysis and atomic reactions to the nano-scale may be used in a systematic way to substantially enhance the hydrogenation properties of metal hydrides. We examine, with examples from a wide range of hydrides, the direct impact of nano-scale structure, subsequent improvements in kinetics through nano-scale solid state catalysis, the special properties of nano-composites, and the role played by nano-scale reactions. Received: 25 August 2000 / Accepted: 14 November 2000 / Published online: 9 February 2001     

Preparation and characterization of graphitic carbon nitride through pyrolysis of melamine

Graphitic carbon nitride (g-C₃N₄) has been synthesized via a two-step pyrolysis of melamine (C₃H₆N₆) at 800°C for 2 h under vacuum conditions. X-ray diffraction (XRD) patterns strongly indicate that the synthesized sample is g-C₃N₄. Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) morphologies indicate that the product is mainly composed of graphitic carbon nitride. The stoichiometric ratio of C:N is determined to be 0.72 by elemental analysis (EA). Chemical bonding of the sample has been investigated by X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR). Electron energy loss spectroscopy (EELS) verifies the bonding state between carbon and nitrogen atoms. Optical properties of the g-C₃N₄ were investigated by PL (photoluminescence) measurements and UV–Vis (ultraviolet–visible) absorption spectra. We suppose its luminescent properties may have potential application as component of optical nanoscale devices. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) were also performed.     

New template for metal decoration and hydrogen adsorption on graphene-like C3N4

From density functional theory calculations we identify a graphene-like C₃N₄ (g-C₃N₄) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C₃N₄ accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C₃N₄ exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C₃N₄ may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.     

A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M=Ca,Sr,Ba; X=N,P,As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine rock-salt compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates.     

Preparation and characterization of indium tin oxide films formed by oxygen ion beam assisted deposition

Indium tin oxide (ITO) films were produced by low-energy oxygen ion beam assisted electron-beam evaporation. The dependence of surface morphology, electrical and optical properties on evaporation rate, oxygen ion beam energy and density, as well as substrate temperatures was characterized by atomic force microscopy, X-ray photoelectron spectroscopy, Hall-effect and optical transmittance measurements. The results show that high-quality ITO films (resistivity of 7.0×10⁻⁴ Ω cm, optical transmittance above 85% at wavelength 550 nm, surface roughness of 0.6 nm in root mean square) can be obtained at room temperature.     

Electronic topological transition and phase transition in rhodium and iridium based inter metallic compounds

Of the Rh₃Y, Rh₃La, Ir₃Y and Ir₃La inter-metallic compounds, the compound Rh₃Y exists in hexagonal structure, Ir₃Y and Ir₃La exist in rhombohedral structure, whereas the compound Rh₃La exists in both hexagonal and rhombohedral structures. Based on our tight binding-linear muffin tin orbital (TB-LMTO) study of other rhodium and iridium-based Rh₃X and Ir₃X (where X=Ti, Zr, Hf, V, Nb, Ta and Sc) inter-metallic compounds of AuCu₃ type cubic structure, an attempt is made to examine whether the compounds Rh₃Y, Rh₃La, Ir₃Y and Ir₃La will undergo a structural phase transition to cubic structure from their experimentally reported structures. From our study, it is observed that the compounds Rh₃Y and Rh₃La undergo a structural phase transition to cubic phase at 4.5 and 10.1 GPa, respectively, from their experimentally reported hexagonal and rhombohedral phases. Further it is predicted that both the compounds Ir₃Y and Ir₃La can exist in the cubic phase itself at ambient condition, in contrary to the experimental observation. From the band structure outputs that have been plotted for the compounds under compression, it is observed that the compounds Rh₃La, Ir₃Y and Ir₃La undergo the Lifshitz type of transition which may change the Fermi surface topology and hence the physical properties of these compounds.     

First-principles study of the electronic and optical properties of rutile TiO2

The electronic, structural properties and optical properties of the rutile TiO₂ have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our results including lattice parameter, bulk modulus, density of states, the reflectivity spectra, the refractive index and band gap are compared with the experimental data. We present calculations of the frequency-dependent complex dielectric function ε(ω) and its zero-frequency limit ε₁(0).