DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic response of aluminum-bearing minerals

ORCiD logo [1];  [1];  [1];  [2];  [2];  [1]
  1. Physical Sciences Division, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
  2. Environmental Molecular Sciences Division, Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 149 Journal Issue: 2; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Prange, Micah P., Zhang, Xin, Ilton, Eugene S., Kovarik, Libor, Engelhard, Mark H., and Kerisit, Sebastien N. Electronic response of aluminum-bearing minerals. United States: N. p., 2018. Web. doi:10.1063/1.5037104.
Prange, Micah P., Zhang, Xin, Ilton, Eugene S., Kovarik, Libor, Engelhard, Mark H., & Kerisit, Sebastien N. Electronic response of aluminum-bearing minerals. United States.
Prange, Micah P., Zhang, Xin, Ilton, Eugene S., Kovarik, Libor, Engelhard, Mark H., and Kerisit, Sebastien N. Sat . "Electronic response of aluminum-bearing minerals". United States.
title = {Electronic response of aluminum-bearing minerals},
author = {Prange, Micah P. and Zhang, Xin and Ilton, Eugene S. and Kovarik, Libor and Engelhard, Mark H. and Kerisit, Sebastien N.},
abstractNote = {},
doi = {10.1063/1.5037104},
journal = {Journal of Chemical Physics},
number = 2,
volume = 149,
place = {United States},
year = {2018},
month = {7}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Local-field and excitonic effects in the optical response of α -alumina
journal, May 2011

On correlation effects in electron spectroscopies and the GW approximation
journal, October 1999

Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design
journal, October 2017

  • Zhang, Xin; Zhang, Xianwen; Graham, Trent R.
  • Crystal Growth & Design, Vol. 17, Issue 12
  • DOI: 10.1021/acs.cgd.7b01400

Structure refinement and thermal stability of gibbsite
journal, January 2012

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Hydrogen Atoms in Boehmite: A Single Crystal X-Ray Diffraction and Molecular Orbital Study
journal, January 1981

Measurement of bandgap energies in low-k organosilicates
journal, March 2014

  • Nichols, M. T.; Li, W.; Pei, D.
  • Journal of Applied Physics, Vol. 115, Issue 9
  • DOI: 10.1063/1.4867644

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Optical constants from the far infrared to the x-ray region: Mg, Al, Cu, Ag, Au, Bi, C, and Al_2O_3
journal, January 1975

  • Hagemann, H. -J.; Gudat, W.; Kunz, C.
  • Journal of the Optical Society of America, Vol. 65, Issue 6
  • DOI: 10.1364/josa.65.000742

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Interpretation of the Changing the Band Gap of Al 2 O 3 Depending on Its Crystalline Form: Connection with Different Local Symmetries
journal, August 2015

  • Filatova, Elena O.; Konashuk, Aleksei S.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 35
  • DOI: 10.1021/acs.jpcc.5b06843

Radiolytic hydrogen generation from aluminum oxyhydroxide solids: theory and experiment
journal, November 2014

  • Westbrook, M. L.; Sindelar, R. L.; Fisher, D. L.
  • Journal of Radioanalytical and Nuclear Chemistry, Vol. 303, Issue 1
  • DOI: 10.1007/s10967-014-3563-6

Linear optical properties in the projector-augmented wave methodology
journal, January 2006

Projector augmented-wave method
journal, December 1994

Structure of δ-Alumina: Toward the Atomic Level Understanding of Transition Alumina Phases
journal, July 2014

  • Kovarik, Libor; Bowden, Mark; Genc, Arda
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp500051j

Optical Properties of Aluminum Oxide: Determined from Vacuum Ultraviolet and Electron Energy-Loss Spectroscopies
journal, October 1998

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/physrevlett.77.3865

The impact of surface and retardation losses on valence electron energy-loss spectroscopy
journal, January 2008

Monte Carlo simulations of electron thermalization in alkali iodide and alkaline-earth fluoride scintillators
journal, July 2012

  • Wang, Zhiguo; Xie, YuLong; Campbell, Luke W.
  • Journal of Applied Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.4736088

Luminescence of the F center in sapphire
journal, March 1979

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory
journal, November 2008

Importance of interlayer H bonding structure to the stability of layered minerals
journal, October 2017

Electronic and crystallographic structure of γ-alumina thin films
journal, October 1994

Radiolysis of water with aluminum oxide surfaces
journal, February 2017

Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality
journal, December 2017

  • Prange, Micah P.; Xie, YuLong; Campbell, Luke W.
  • Journal of Applied Physics, Vol. 122, Issue 23
  • DOI: 10.1063/1.4998966

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Radiolytic Events in Nanostructured Aluminum Hydroxides
journal, March 2017

  • Kaddissy, Josiane A.; Esnouf, Stephane; Durand, Delphine
  • The Journal of Physical Chemistry C, Vol. 121, Issue 11
  • DOI: 10.1021/acs.jpcc.6b13104

Charge carrier trapping, recombination and transfer in hematite (α-Fe2O3) water splitting photoanodes
journal, January 2013

  • Barroso, Monica; Pendlebury, Stephanie R.; Cowan, Alexander J.
  • Chemical Science, Vol. 4, Issue 7
  • DOI: 10.1039/c3sc50496d

Quasiparticle band structure based on a generalized Kohn-Sham scheme
journal, September 2007

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions
journal, June 2011

  • Demichelis, Raffaella; Noël, Yves; Ugliengo, Piero
  • The Journal of Physical Chemistry C, Vol. 115, Issue 27
  • DOI: 10.1021/jp200523x

In situ EELS study of dehydration of Al(OH)3 by electron beam irradiation
journal, June 2011

Photoluminescent properties of boehmite whisker prepared by sol-gel process
journal, March 2004

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Technology Assessment for Management of Aluminum-Based Spent Nuclear fuel from Research and test Reactors
journal, February 2011

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Optical excitations in electron microscopy
journal, February 2010

Photoemission study of energy-band alignments and gap-state density distributions for high-k gate dielectrics
journal, January 2001

  • Miyazaki, Seiichi
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 19, Issue 6
  • DOI: 10.1116/1.1418405

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Electronic Band Structure of Al2O3, with Comparison to Alon and AIN
journal, March 1990

Boehmite (γ-AlOOH) nanoparticles: Hydrothermal synthesis, characterization, pH-controlled morphologies, optical properties, and DFT calculations
journal, February 2012

  • Alemi, Abdolali; Hosseinpour, Zahra; Dolatyari, Mahboubeh
  • physica status solidi (b), Vol. 249, Issue 6
  • DOI: 10.1002/pssb.201147484