U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Physics

Condensed matter

Search Publications

Search Title, Abstract, Conference, Citation, Keyword or Author
  • Published Date
Displaying 1076 - 1100 of 1242

Molecular simulation of the diffusivity of NaOH in steam

June 1, 2005
Author(s)
Allan H. Harvey, Raymond D. Mountain
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 deposition

Structure of Polystyrene at the Interface With Various Liquids

September 4, 2004
Author(s)
Clayton S. Yang, P T. Wilson, Lee J. Richter
Vibrationally resonant sum frequency generation (VR-SFG) is used to determine the structure of the phenyl side groups of deuterated polystyrene at the liquid/solid interface for the nonsolvent liquids: hexane, methanol, ethanol, glycerol, and water. The

Dipole Moment of a Pb-O Vacancy Pair in PbTiO 3

April 1, 2004
Author(s)
Eric J. Cockayne, Benjamin P. Burton
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 2.228

Temperature-Dependent Behavior of PbSc 1/2 Nb 1/2 O 3 From First Principles

July 1, 2001
Author(s)
Eric J. Cockayne, Benjamin P. Burton, L Bellaiche
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 appropriate

Interpretation of Resonant Photoemission Spectra of Solid Actinide Systems

June 15, 2001
Author(s)
S Molodtsov, S Halilov, M Richter, A Zangwill, C Laubschat
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-section

Cooper Minima in the Photoemission Spectra of Solids

November 6, 2000
Author(s)
S Molodtsov, S Halilov, V Servedio, W Schneider, S Danzenbaecher, J Hinarejos, M Richter, C Laubschat
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 case, a

Vibrationally-Resolved Sum-Frequency Generation With Broad Bandwidth Infrared Pulses

October 15, 1998
Author(s)
Lee J. Richter, T Petralli-Mallow, John C. Stephenson
We present a novel procedure for vibrationally-resolved sum-frequency generation (SFG) in which a broad-bandwidth IR pulse is mixed with a narrow-bandwidth visible pulse. The resultant SFG spectrum is dispersed with a spectrograph and detected in parallel

Generalized Slater-Koster Method for Fitting Band Structures

January 1, 1997
Author(s)
Mark D. Stiles
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, for the

Total-dielectric-function Approach to Electron and Phonon Response in Solids

January 1, 1995
Author(s)
David R. Penn, S Lewis, Marvin Cohen
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-field

Calculations of Electron Inelastic Mean Free Paths (IMFPs) IV. Evaluation of Calculated IMFPs and of the Predictive IMFP Formula Tpp-2 for Electron Energies between 50 and 2000 eV

January 1, 1993
Author(s)
Shigeo Tanuma, Cedric J. Powell, David R. Penn
We have made additional evaluations of the electron inelastic mean free paths (IMFPs) and of the predictive IMFP formula TPP-2 presented in papers II and III of this series. Comparisons have been made with other formulae for the IMFPs and electron

Inverse Isotope Effects and Models for High-Tc Superconductivity

January 1, 1993
Author(s)
David R. Penn, Marvin Cohen, V Crespi
A model for high-temperature superconductivity with a mass-independent electronic mechanism in conjunction with a moderate amount of electron-phonon coupling has previously been shown to be inconsistent with experimental constraints on T c, the isotope

Inelastic Mean Free Paths of Low Energy Electrons in Solids

January 1, 1992
Author(s)
Shigeo Tanuma, Cedric J. Powell, David R. Penn
We present a summary of recent calculations of the electron inelastic mean free paths (IMFPs) of 50-2000 eV electrons in a group of 27 elements and 15 inorganic compounds. These calculations are based in part on experimental optical data to represent the

Anharmonic Phonons and the Isotope Effect in Superconductivity

January 1, 1991
Author(s)
V Crespi, Marvin Cohen, David R. Penn
Anharmonic interionic potentials are examined in an Einstein model to study the unusual isotope-effect exponents for the high-T(c) oxides. The mass dependences of the electron-phonon coupling constant λ and the average phonon frequency square-root <ω2> are
Was this page helpful?