A theoretical study of the structural phases of Group 5B - 6B metals and their transport properties

In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed full potential computations of the total energies per unit cell as a function of the c/a ratio at constant experimental volume. In all cases, a metastable body centered tetragonal (bct) phase was predicted from the calculations. The total energy differences between the calculated stable and metastable phases ranged from 0.09 eV/cell (vanadium) to 0.39 eV/cell (tungsten). The trends in resistivity as a function of structure and atomic number are discussed in terms of a model of electron transport in metals. Theoretical calculations of the electrical resistivity and other transport properties show that bct phases derived from group 5B elements are more conductive than the corresponding bcc phases, while bct phases formed from group 6B elements are less conductive than the corresponding bcc phases. Special attention is paid to the phases of tantalum where we show that the frequently observed beta phase is not a simple tetragonal distortion of bcc tantalum

Magneto-optical properties of (Ga,Mn)As: an ab--initio determination

The magneto-optical properties of (Ga,Mn)As have been determined within density functional theory using the highly precise full-potential linear augmented plane wave (FLAPW) method. A detailed investigation of the electronic and magnetic properties in connection to the magneto-optic effects is reported. The spectral features of the optical tensor in the 0-10 eV energy range are analyzed in terms of the band structure and density of states and the essential role of the dipole matrix elements is highlighted by means of Brillouin zone dissection. Using an explicit representation of the Kerr angle in terms of real and imaginary parts of the tensor components, a careful analysis of the Kerr spectra is also presented. The results of our study can be summarized as follows: i) different types of interband transitions do contribute in shaping the conductivity tensor; ii) the dipole matrix elements are important in obtaining the correct optical spectra; iii) different regions in the irreducible Brillouin zone contribute to the conductivity very differently; iv) a minimum in the Re $\sigma_{xx}$ spectra can give rise to a large Kerr rotation angle in the same energy region; and v) materials engineering via the magneto-optical Kerr effect is possible provided that the electronic structure of the material can be tuned in such a way as to \emph{enhance} the depth of the minima of Re $\sigma_{xx}$.Comment: 33 pages, 7 figures, accepted for publication in Phys. Rev.

A review of the optical properties of alloys and intermetallics for plasmonics

Alternative materials are required to enhance the efficacy of plasmonic devices. We discuss the optical properties of a number of alloys, doped metals, intermetallics, silicides, metallic glasses and high pressure materials. We conclude that due to the probability of low frequency interband transitions, materials with partially occupied d-states perform poorly as plasmonic materials, ruling out many alloys, intermetallics and silicides as viable. The increased probability of electron-electron and electron-phonon scattering rules out many doped and glassy metals.Comment: 26 pages, 10 figures, 3 table

Preliminary mapping of void fractions and sound speeds in gassy marine sediments from subbottom profiles

Bubbles of gas (usually methane) in marine sediments affect the load-bearing properties of the seabed and act as a natural reservoir of “greenhouse” gas. This paper describes a simple method which can be applied to historical and future subbottom profiles to infer bubble void fractions and map the vertical and horizontal distributions of gassy sediments, and the associated sound speed perturbations, even with single-frequency insonification. It operates by identifying horizontal features in the geology and interpreting any perceived change of depth in these as a bubble-mediated change in sound speed