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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- ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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- ...

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