Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications

doi:10.1103/PhysRevMaterials.2.095401

Title: Evaluating transition metal oxides within DFT-SCAN and $SCAN + U$ frameworks for solar thermochemical applications

Authors:: Sai Gautam, Gopalakrishnan; Carter, Emily A.

Publication Date:: 2018-09-13

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1470584

Grant/Contract Number:: EE0008090

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Sai Gautam, Gopalakrishnan, and Carter, Emily A. Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications.  United States: N. p., 2018. 
        Web.  doi:10.1103/PhysRevMaterials.2.095401.

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                    Sai Gautam, Gopalakrishnan, & Carter, Emily A. Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications.  United States.  doi:10.1103/PhysRevMaterials.2.095401.

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                    Sai Gautam, Gopalakrishnan, and Carter, Emily A. Thu .  
        "Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications".  United States.  doi:10.1103/PhysRevMaterials.2.095401.

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@article{osti_1470584,

  title        = {Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications},

  author       = {Sai Gautam, Gopalakrishnan and Carter, Emily A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.2.095401},

  journal      = {Physical Review Materials},

  number       = 9,

  volume       = 2,

  place        = {United States},

  year         = {2018},

  month        = {9}

}

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DOI: 10.1103/PhysRevMaterials.2.095401

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Title: Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Design Aspects Of Solar Thermochemical Engineering—A Case Study: Two-Step Water-Splitting Cycle Using The Fe3O4/FeO Redox System journal, January 1999

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

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Ab initiomolecular dynamics for liquid metals journal, January 1993

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

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Factors Affecting the Efficiency of Solar Driven Metal Oxide Thermochemical Cycles journal, February 2013

Inhomogeneous Electron Gas journal, November 1964

Solar thermochemical production of hydrogen––a review journal, May 2005

Title: Evaluating transition metal oxides within DFT-SCAN and $SCAN + U$ frameworks for solar thermochemical applications

Generalized Gradient Approximation Made Simple
journal, October 1996

Design Aspects Of Solar Thermochemical Engineering—A Case Study: Two-Step Water-Splitting Cycle Using The Fe₃O₄/FeO Redox System
journal, January 1999

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

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

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Factors Affecting the Efficiency of Solar Driven Metal Oxide Thermochemical Cycles
journal, February 2013

Inhomogeneous Electron Gas
journal, November 1964

Solar thermochemical production of hydrogen––a review
journal, May 2005