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Topic Area: Condensed Matter Physics

Displaying records 51 to 60 of 106 records.
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51. Residual Multiparticle Entropy Does Not Generally Change Sign Near Freezing
Topic: Condensed Matter Physics
Published: 4/13/2008
Authors: William P. Krekelberg, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: The residual multiparticle entropy (RMPE) of two- and three-dimensional fluids changes sign near the freezing line, providing a quasi-universal one-phase rule for the location of the liquid-solid transition. We present new simulation results ford- ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832223

52. Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
Topic: Condensed Matter Physics
Published: 5/12/2007
Authors: Vincent K Shen, Raymond Dale Mountain, Jeffrey R. Errington
Abstract: We report results from a comparative study of the influence of tail corrections on the surface tension of the Lennard-Jones fluid. We find that cutoff-independent surface tensions can be obtained by applying a set of tail corrections recently introdu ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832000

53. Molecular simulation of the diffusivity of NaOH in steam
Topic: Condensed Matter Physics
Published: 6/1/2005
Authors: Allan H Harvey, Raymond Dale Mountain
Abstract: Molecular dynamics simulation is used to calculate the infinite-dilution diffusivity of sodium hydroxide (NaOH) in steam at conditions of temperature and density typical of steam turbines. These data are needed in order to better understand depositio ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=50048

54. Dipole Moment of a Pb-O Vacancy Pair in PbTiO^d3^
Topic: Condensed Matter Physics
Published: 4/1/2004
Authors: Eric J Cockayne, Benjamin P Burton
Abstract: The polarization of a nearest-neighbor (nn) Pb-O vacancy pair in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density functional theory ultrasoft pseudopotential formalism. The dipole moment per divacancy is about ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850779

55. Temperature-Dependent Behavior of PbSc^d1/2^Nb^d1/2^O^d3^ From First Principles
Topic: Condensed Matter Physics
Published: 7/1/2001
Authors: Eric J Cockayne, Benjamin P Burton, L Bellaiche
Abstract: We study the ferroelectric phase transition in PbSc1/2Nb1/2O3 (PSN) using a first-principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc and Nb on the B sites shows that a Pb-centered effective Hamiltonian is approp ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850498

56. Interpretation of Resonant Photoemission Spectra of Solid Actinide Systems
Topic: Condensed Matter Physics
Published: 6/15/2001
Authors: S Molodtsov, S Halilov, M Richter, A Zangwill, C Laubschat
Abstract: It is shown that angle-resolved valence-band photoemission (PE) spectra of epitaxial close-packed films of U metal may correctly be described within a one-step model of PE based on a band description of the U 5f states. It is found that a cross-secti ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620535

57. Cooper Minima in the Photoemission Spectra of Solids
Topic: Condensed Matter Physics
Published: 11/6/2000
Authors: S Molodtsov, S Halilov, V Servedio, W Schneider, S Danzenbaecher, J Hinarejos, M Richter, C Laubschat
Abstract: Variations of the photoionization cross-section of valence states as a function of interatomic distance are studied by means of atomic and solid-state density functional approaches and compared with photoemission data. In contrast to the free atom c ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620532

58. Dynamical Screening at the Metal-semiconductor Interface and Excitonic Superconductivity
Topic: Condensed Matter Physics
Published: 3/27/1997
Authors: Oleg Zakharov, Marvin Cohen, Steven G Louie, David R. Penn
Abstract: We examine the possibility of excitonic superconductivity at a metal-semiconductor interface. An ab initio RPA calculation of the screened Coulomb electron-electron interaction is performed for the silicon-jellium multilayer model. The superconductin ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620486

59. Generalized Slater-Koster Method for Fitting Band Structures
Topic: Condensed Matter Physics
Published: 1/1/1997
Author: Mark D Stiles
Abstract: A tight-binding procedure is presented for fitting electronic band structures of crystals. It is based on a fully automated method of determining all possible independent matrix elements for arbitrary crystal structures. A fit, using this method, f ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620475

60. Total-dielectric-function Approach to Electron and Phonon Response in Solids
Topic: Condensed Matter Physics
Published: 1/1/1995
Authors: David R. Penn, S Lewis, Marvin Cohen
Abstract: The interaction between two test charges, the response of a solid to an external field, and the normal modes of the solid can be determined from a total dielectric function that includes both electronic and lattice polarizabilities as well as local- ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620441



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