Electronic response of aluminum-bearing minerals

Prange, Micah P.; Zhang, Xin; Ilton, Eugene S.; Kovarik, Libor; Engelhard, Mark H.; Kerisit, Sebastien N.

doi:10.1063/1.5037104

Title: Electronic response of aluminum-bearing minerals

Authors:

^[1]; Zhang, Xin ^[1]; Ilton, Eugene S. ^[1]; Kovarik, Libor ^[2]; Engelhard, Mark H. ^[2]; Kerisit, Sebastien N. ^[1]

Physical Sciences Division, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Environmental Molecular Sciences Division, Earth and Biological Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Publication Date:: 2018-07-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1460029

Grant/Contract Number:: NPSI

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

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

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.  https://doi.org/10.1063/1.5037104.

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                    Prange, Micah P., Zhang, Xin, Ilton, Eugene S., Kovarik, Libor, Engelhard, Mark H., & Kerisit, Sebastien N. Electronic response of aluminum-bearing minerals.  United States.  https://doi.org/10.1063/1.5037104

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                    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.  https://doi.org/10.1063/1.5037104.

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@article{osti_1460029,

  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}

}

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Title: Electronic response of aluminum-bearing minerals

Citation Formats

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

Structure refinement and thermal stability of gibbsite journal, January 2012

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

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

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

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

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

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

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

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

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

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

Luminescence of the F center in sapphire journal, March 1979

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

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

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

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

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

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

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

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

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

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

Structure refinement and thermal stability of gibbsite
journal, January 2012

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

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

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

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

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

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

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

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

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

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

Luminescence of the $F$ center in sapphire
journal, March 1979

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

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

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

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

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

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

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

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

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