The Energetics of Li Off-Centering in K1−x_{1-x}Lix_xTaO3_3; First Principles Calculations

K$_{1-x}$Li$_{x}$TaO$_3$ (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large displacements of Li-ions from ideal perovskite A-site positions. First-principles calculations for KLT supercells were used to investigate these phenomena. Lattice dynamics calculations for KLT exhibit a Li off-centering instability. The energetics of Li-displacements for isolated Li-ions and for Li-Li pairs up to 4th neighbors were calculated. Interactions between nearest neighbor Li-ions, in a Li-Li pair, strongly favor ferroelectric alignment along the pair axis. Such Li-Li pairs can be considered "seeds" for polar nanoclusters in KLT. Electrostriction, local oxygen relaxation, coupling to the KT soft-mode, and interactions with neighboring Li-ions all enhance the polarization from Li off-centering. Calculated hopping barriers for isolated Li-ions and for nearest neighbor Li-Li pairs are in good agreement with Arrhenius fits to experimental dielectric data.Comment: 14 pages including 10 figures. To Physical Review B. Replaced after corrections due to referees' remark

Geometric, electronic properties and the thermodynamics of pure and Al--doped Li clusters

The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li clusters (Li$_{10}$Al, Li$_{10}$Al$_2$). We find that addition of two Al impurities in Li$_{10}$ results in a substantial structural change, while the addition of one Al impurity causes a rearrangement of atoms. Introduction of Al--impurities in Li$_{10}$ establishes a polar bond between Li and nearby Al atom(s), leading to a multicentered bonding, which weakens the Li--Li metallic bonds in the system. These weakened Li--Li bonds lead to a premelting feature to occur at lower temperatures in Al--doped clusters. In Li$_{10}$Al$_2$, Al atoms also form a weak covalent bond, resulting into their dimer like behavior. This causes Al atoms not to `melt' till 800 K, in contrast to the Li atoms which show a complete diffusive behavior above 400 K. Thus, although one Al impurity in Li$_{10}$ cluster does not change its melting characteristics significantly, two impurities results in `surface melting' of Li atoms whose motions are confined around Al dimer.Comment: 9 pages, 7 figure

Thermodynamically stable lithium silicides and germanides from density-functional theory calculations

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations comprise structural optimisations on crystal structures obtained by swapping atomic species to Li-Si and Li-Ge from the X-Y structures in the International Crystal Structure Database, where X={Li,Na,K,Rb,Cs} and Y={Si,Ge,Sn,Pb}. To complement this at various Li-Si and Li-Ge stoichiometries, ab initio random structure searching (AIRSS) was also performed. Between the ground-state stoichiometries, including the recently found Li$_{17}$Si$_{4}$ phase, the average voltages were calculated, indicating that germanium may be a safer alternative to silicon anodes in LIB, due to its higher lithium insertion voltage. Calculations predict high-density Li$_1$Si$_1$ and Li$_1$Ge$_1$ $P4/mmm$ layered phases which become the ground state above 2.5 and 5 GPa respectively and reveal silicon and germanium's propensity to form dumbbells in the Li$_x$Si, $x=2.33-3.25$ stoichiometry range. DFT predicts the stability of the Li$_{11}$Ge$_6$ $Cmmm$, Li$_{12}$Ge$_7$ $Pnma$ and Li$_7$Ge$_3$ $P32_12$ phases and several new Li-Ge compounds, with stoichiometries Li$_5$Ge$_2$, Li$_{13}$Ge$_5$, Li$_8$Ge$_3$ and Li$_{13}$Ge$_4$.Comment: 10 pages, 5 figure

Learners’ continuance participation intention of collaborative group project in virtual learning environment: an extended TAM perspective

The aim of this study is to explore learners’ intention to return to the electronic environment through the use of wikipages. The survey is based on students’ participation in a collaborative group project over a one semester course on business information systems. A research model based on the extended Technology Acceptance Model (TAM) has been proposed to investigate what factors will influence learners’ continuance participation in the electronic learning environment. 75% of students returned the questionnaire and the data analysis results based on the extended TAM Shows that the learners’ intention to return to the electronic learning environment was highly associated with their attitude towards the electronic learning tool and the affection associated with the tool

Theory of double resonance magnetometers based on atomic alignment

We present a theoretical study of the spectra produced by optical-radio-frequency double resonance devices, in which resonant linearly polarized light is used in the optical pumping and detection processes. We extend previous work by presenting algebraic results which are valid for atomic states with arbitrary angular momenta, arbitrary rf intensities, and arbitrary geometries. The only restriction made is the assumption of low light intensity. The results are discussed in view of their use in optical magnetometers

New Keck Observations of Lithium in Very Metal-poor Stars

Lithium abundances have been determined in more than 100 metal-poor halo stars both in the field and in clusters. From these data we find trends of Li with both temperature and metallicity and a real dispersion in Li abundances in the Spite Li plateau. We attribute this dispersion primarily to Li depletion (presumably due to extra mixing induced by stellar rotation) and to Galactic chemical evolution. We derive a primordial Li of 2.44 $\pm$0.18 for A(Li)$_p$ = log N(Li/H) + 12.00. This agrees with the Li abundances predicted by the $WMAP$ results. For stars cooler than the Li plateau we have evidence that Li depletion sets in at hotter temperatures for the higher metallicity stars than for the low-metal stars. This is the opposite sense of predictions from stellar models. The smooth transition of the Li content from the Li plateau stars to the cool stars adds weight to the inference of Li depletion in the plateau stars.Comment: Invited talk for IAU Symposium 228 "From Lithium to Uranium..." held in Paris in May, 2005. 6 pages, 6 figure

10^{10}Li spectrum from 11^{11}Li fragmentation

A recently developed time dependent model for the excitation of a nucleon from a bound state to a continuum resonant state in the system n+core is applied to the study of the population of the low energy continuum of the unbound $^{10}$Li system obtained from $^{11}$Li fragmentation. Comparison of the model results to new data from the GSI laboratory suggests that the reaction mechanism is dominated by final state effects rather than by the sudden process, but for the population of the l=0 virtual state, in which case the two mechanisms give almost identical results. There is also, for the first time, a clear evidence for the population of a d$_{5/2}$ resonance in $^{10}$Li.Comment: 15 pages, 4 figures, 3 tables. Accepted for publication in Nucl.Phys.