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Full-Text Articles in Condensed Matter Physics
First Principles Structure Calculations Using The General Potential Lapw Method, Su-Huai Wei
First Principles Structure Calculations Using The General Potential Lapw Method, Su-Huai Wei
Dissertations, Theses, and Masters Projects
We have developed a completely general first principles self-consistent full-potential linearized-augmented-plane-wave (LAPW) method program within the density functional formalism to calculate electronic band structure, total energy, pressure and other quantities. No symmetry assumptions are used for the crystal structure. Shape unrestricted charge densities and potentials are calculated inside muffin-tin (MT) spheres as well as in the interstitial regions. All contributions to the Hamiltonian matrix elements are completely taken into account. The core states are treated fully relativistically using the spherical part of the potential only. Scalar relativistic effects are included for the band-states, and spin-orbit coupling is included using a …
Combined Translational-Rotational Jumps In Solid (Alpha)-Co And Co(,2), Shang-Bin Liu
Combined Translational-Rotational Jumps In Solid (Alpha)-Co And Co(,2), Shang-Bin Liu
Dissertations, Theses, and Masters Projects
Combined translational-rotational jumps in two orientationally ordered solids, (alpha)-CO and CO(,2), have been measured using C('13) NMR. In the Pa3 structure of these solids, a molecule which jumps to a neighboring (presumably vacant) site will reorient, due to the orientationally ordered structure.;The rates of translation and rotation have been measured independently by using different NMR techniques. The rotations were detected at high field (14.7 MHz) through the modulation of the chemical shift anisotropy; spin echoes and stimulated echoes were used. The translational jumps modulate the dipolar interactions and were studied at low fields (1.256 MHz) with line narrowing and Slichter-Ailion …