30 research outputs found
Electron-Ion Structure Factors and the General Accuracy of Linear Response
We show that electron-ion structure factors in fluid metallic systems can be
well understood from an application of linear response in the electron system,
combined with hard-sphere like correlation for the ionic component. In
particular, we predict that electron-ion structure factors fall into two
general classes, one for high () and one for low () valence
metals, and make suggestions for experiments to test these ideas. In addition,
we show how the general success of electronic linear response for most metallic
systems stems in part from an intrinsic interference between atomic and
electronic length scales which weakens the nonlinear response. The main
exception to this is metallic hydrogen.Comment: to appear in J. Non-Crystalline Solids, part of LAM-10 conference
proceedings. RevTex, 12 pages, 2 figure
Probing Ion-Ion and Electron-Ion Correlations in Liquid Metals within the Quantum Hypernetted Chain Approximation
We use the Quantum Hypernetted Chain Approximation (QHNC) to calculate the
ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al,
K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial
distribution functions, and also calculate the free-atom and metallic-atom
form-factors, focusing on how bonding effects affect the interpretation of
X-ray scattering experiments, especially experimental measurements of the
ion-ion structure factor in the liquid metallic phase.Comment: RevTeX, 19 pages, 7 figure
Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
The static and dynamic structure of liquid Al is studied using the orbital
free ab-initio molecular dynamics method. Two thermodynamic states along the
coexistence line are considered, namely T = 943 K and 1323 K for which X-ray
and neutron scattering data are available. A new kinetic energy functional,
which fulfills a number of physically relevant conditions is employed, along
with a local first principles pseudopotential. In addition to a comparison with
experiment, we also compare our ab-initio results with those obtained from
conventional molecular dynamics simulations using effective interionic pair
potentials derived from second order pseudopotential perturbation theory.Comment: 15 pages, 12 figures, 2 tables, submitted to PR
First-principles study of the effect of charge on the stability of a diamond nanocluster surface
Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results, our calculations suggest that negative charging could promote the nucleation and further growth of low-pressure diamond.open8