Electronic structure of lanthanide scandates

Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

doi:10.1103/PhysRevMaterials.2.025001

Title: Electronic structure of lanthanide scandates

Abstract

Here, x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO₃, TbScO₃, and DyScO₃. X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA + U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA + U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln4f, O2p, and Sc3d states, in agreement with previous work. However, contrary to previous work the minority Ln4f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln4f electrons may play a larger role in lanthanide scandate properties than previously thought.

Authors:

Mizzi, Christopher A. ^[1]; Koirala, Pratik ^[1]; Marks, Laurence D. ^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Publication Date:: Thu Feb 15 00:00:00 EST 2018

Research Org.:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1469191

Alternate Identifier(s):: OSTI ID: 1421303

Grant/Contract Number:: FG02-01ER45945

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 2; Journal Issue: 2; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 74 ATOMIC AND MOLECULAR PHYSICS; density of states; electronic structure; insulators; oxides; strongly correlated systems; density functional theory; x-ray photoelectron spectroscopy

Citation Formats


                    Mizzi, Christopher A., Koirala, Pratik, and Marks, Laurence D. Electronic structure of lanthanide scandates.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevMaterials.2.025001.

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                    Mizzi, Christopher A., Koirala, Pratik, & Marks, Laurence D. Electronic structure of lanthanide scandates.  United States.  https://doi.org/10.1103/PhysRevMaterials.2.025001

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                    Mizzi, Christopher A., Koirala, Pratik, and Marks, Laurence D. Thu .  
"Electronic structure of lanthanide scandates".  United States.  https://doi.org/10.1103/PhysRevMaterials.2.025001.  https://www.osti.gov/servlets/purl/1469191.

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@article{osti_1469191,

  title        = {Electronic structure of lanthanide scandates},

  author       = {Mizzi, Christopher A. and Koirala, Pratik and Marks, Laurence D.},

  abstractNote = {Here, x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA + U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA + U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln4f, O2p, and Sc3d states, in agreement with previous work. However, contrary to previous work the minority Ln4f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln4f electrons may play a larger role in lanthanide scandate properties than previously thought.},

  doi          = {10.1103/PhysRevMaterials.2.025001},

  journal      = {Physical Review Materials},

  number       = 2,

  volume       = 2,

  place        = {United States},

  year         = {Thu Feb 15 00:00:00 EST 2018},

  month        = {Thu Feb 15 00:00:00 EST 2018}

}

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Cited by: 13 works

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FIG. 1. : Experimental x-ray photoelectron spectra acquired with 1486.6 eV incident x rays for (a) GdScO₃, (b) TbScO3, and (c) DyScO₃ after origin correction. Each valence band spectrum extends from 0–15 eV and is qualitatively different for the three lanthanide scandates: it consists of two major features at 4more »

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Works referenced in this record:

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Works referencing / citing this record:

Thermoelastic properties of rare-earth scandates SmScO ₃ , TbScO ₃ and DyScO ₃
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Title: Electronic structure of lanthanide scandates

Abstract

Citation Formats

Figures / Tables:

Room-temperature ferroelectricity in strained SrTiO3 journal, August 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Validity of the Slater-Janak transition-state model within the LDA + U approach journal, August 2008

Force calculation for orbital-dependent potentials with FP-(L)APW+lo basis sets journal, December 2008

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Electronic and magnetic structure of R ScO 3 ( R = Sm ,Gd,Dy) from x-ray spectroscopies and first-principles calculations journal, March 2009

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

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Room-temperature ferroelectricity in strained SrTiO₃
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Generalized Gradient Approximation Made Simple
journal, October 1996

Validity of the Slater-Janak transition-state model within the $LDA + U$ approach
journal, August 2008

Force calculation for orbital-dependent potentials with FP-(L)APW+lo basis sets
journal, December 2008

Exact exchange for correlated electrons
journal, March 2006

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103
journal, January 1985

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

Si-compatible candidates for high- $κ$ dielectrics with the $P b n m$ perovskite structure
journal, August 2010

Low temperature magnetism in the perovskite substrate DyScO3
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The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide
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Theory of dielectric screening and electron energy loss spectroscopy at surfaces
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Band theory and Mott insulators: Hubbard U instead of Stoner I
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
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Properties of rare-earth scandate single crystals (Re=Nd−Dy)
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Band alignment between (100)Si and complex rare earth∕transition metal oxides
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Rationale for mixing exact exchange with density functional approximations
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