We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a = 4.5383 Å, is in excellent agreement with the experimental value of 2.02 ± 0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.
We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride (w-AlN). Our calculations utilized a local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). Unlike some other density functional theory (DFT) calculations, we employed the Bagayoko, Zhao, and Williams' method, enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably leads to the minima of the occupied energies; these minima, the low laying unoccupied energies, and related wave functions provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. With multiple oxidation states of Al (Al 3+ to Al) and the availability of N 3to N, the BZW-EF method required several sets of self-consistent calculations with different ionic species as input. The binding energy for (Al 3+ & N 3-) as input was 1.5 eV larger in magnitude than those for other input choices; the results discussed here are those from the calculation that led to the absolute minima of the occupied energies with this input. Our calculated, direct band gap for w-AlN, at the Γ point, is 6.28 eV, in excellent agreement with the 6.28 eV experimental value at 5K. We discuss the bands, total and partial densities of states, and calculated, effective masses.
In this paper, we report our recent experimental findings on the enhancement of thermoelectric performance of C 60 doped Bi 0.5 Sb 1.5 Te 3 bulk alloys. Incorporation of a small amount of C 60 significantly reduces the crystalline particle size and leads to closely packed nanostructure, whilst slightly improve the electric conductivity in the measured temperature range. In addition, a minimum thermal conductivity of 0.4 W/(mK) at 358 K was observed, which is identified to be caused by the strong lattice phonon scattering at grain boundaries, yielding a high figure-of-merit ZT = 1.47±0.07 at 358 K. Our results demonstrate that the materials can be used for the development of advanced thermoelectrics.
The anisotropy of magnetic susceptibility (AMS) in sedimentary rocks results from depositional, diagenetic, syn- and post-sedimentary processes that affect magnetic grains. Some studies have also shown the potential role played by post-depositional fluid flow in detrital and carbonate formations. Here we present a new case study of Middle-Upper Jurassic sandstones where secondary iron oxides, precipitated from fluids that migrated through pores, give rise to the AMS. These sandstones are well exposed in the Uncompahgre Uplift region of the Central Colorado Trough, Colorado. The magnetic foliation of these undeformed, subhorizontal strata consistently strike NE-SW over a large distance with an average 45° dip to the SE. This steep AMS fabric is oblique with respect to the regional subhorizontal bedding and therefore does not reflect the primary sedimentary fabric. Also, outcrop-scale and microscopic observations show a lack of post-depositional plastic (undulose extinction) or pressure-solution (stylolites) deformation microstructures in these sandstones, hence precluding a tectonic origin. The combination of magnetic hysteresis, isothermal remanent magnetization, and thermal demagnetization of the natural remanent magnetization indicate that these rocks carry a chemical remanent magnetization born primarily by hematite and goethite. High-field magnetic hysteresis and electron microscopy indicate that detrital magnetite and authigenic hematite are the main contributors to the AMS. These results show that post-depositional iron remobilization through these porous sandstones took place due to the action of percolating fluids which may have started as early as Late Cretaceous along with the Uncompahgre Uplift. The AMS fabric of porous sandstones does not systematically represent depositional or deformation processes, and caution is urged in the interpretation of magnetic fabrics in these types of reservoir rock. Conversely, understanding these fabrics may advance our knowledge of fluid flow in porous sandstones and may have applications in hydrocarbon exploration.
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