Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis

Woicik, J. C.; Weiland, C.; Jaye, C.; Fischer, D. A.; Rumaiz, A. K.; Shirley, E. L.; Kas, J. J.; Rehr, J. J.

doi:10.1103/PhysRevB.101.245119

Title: Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of $SrTi O_{3}$ and rutile $Ti O_{2}$ : Experiment and first-principles theory with general application to spectroscopic analysis

Abstract

First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds $SrTi O_{3}$ and rutile $Ti O_{2}$ . Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials’ solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.

Authors:

Woicik, J. C. ^[1]; Weiland, C. ^[1]; Jaye, C. ^[1]; Fischer, D. A. ^[1];

^[2];

^[1]; Kas, J. J. ^[3];

^[3]

National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Univ. of Washington, Seattle, WA (United States)

Publication Date:: Wed Jun 03 00:00:00 EDT 2020

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

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

OSTI Identifier:: 1635472

Report Number(s):: BNL-216083-2020-JAAM
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US2201573

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 101; Journal Issue: 24; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Electronic structure; Ab initio calculations; Density functional calculations; First-principles calculations; X-ray absorption spectroscopy

Citation Formats


                    Woicik, J. C., Weiland, C., Jaye, C., Fischer, D. A., Rumaiz, A. K., Shirley, E. L., Kas, J. J., and Rehr, J. J. Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevB.101.245119.

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                    Woicik, J. C., Weiland, C., Jaye, C., Fischer, D. A., Rumaiz, A. K., Shirley, E. L., Kas, J. J., & Rehr, J. J. Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis.  United States.  https://doi.org/10.1103/PhysRevB.101.245119

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                    Woicik, J. C., Weiland, C., Jaye, C., Fischer, D. A., Rumaiz, A. K., Shirley, E. L., Kas, J. J., and Rehr, J. J. Wed .  
"Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis".  United States.  https://doi.org/10.1103/PhysRevB.101.245119.  https://www.osti.gov/servlets/purl/1635472.

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@article{osti_1635472,

  title        = {Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis},

  author       = {Woicik, J. C. and Weiland, C. and Jaye, C. and Fischer, D. A. and Rumaiz, A. K. and Shirley, E. L. and Kas, J. J. and Rehr, J. J.},

  abstractNote = {First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds SrTiO3 and rutile TiO2. Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials’ solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.},

  doi          = {10.1103/PhysRevB.101.245119},

  journal      = {Physical Review B},

  number       = 24,

  volume       = 101,

  place        = {United States},

  year         = {Wed Jun 03 00:00:00 EDT 2020},

  month        = {Wed Jun 03 00:00:00 EDT 2020}

}

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Title: Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTi O 3 and rutile Ti O 2 : Experiment and first-principles theory with general application to spectroscopic analysis

Abstract

Citation Formats

Pre-edge fine structure of the 3d atom K x-ray absorption spectra and quantitative atomic structure determinations for ferroelectric perovskite structure crystals journal, October 1998

2s and 2p X-ray photoelectron spectra of Ti4+ ion in TiO2 journal, May 1976

NIST high throughput variable kinetic energy hard X-ray photoelectron spectroscopy facility journal, October 2013

Modeling CoreHole Screening in CoreExcitation Spectroscopies journal, January 2005

Pre-edge structure analysis of Ti K -edge polarized X-ray absorption spectra in TiO 2 by full-potential XANES calculations journal, May 1999

A novel laboratory-based hard X-ray photoelectron spectroscopy system journal, July 2018

Interference between extrinsic and intrinsic losses in x-ray absorption fine structure journal, January 2002

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? journal, November 2008

Charge transfer satellites in x-ray spectra of transition metal oxides journal, February 2014

NIST HAXPES at NSLS and NSLS-II journal, July 2018

Natural widths of atomic K and L levels, K α X‐ray lines and several K L L Auger lines journal, April 1979

The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO) 6 q (TM q = Hf 2 - , Ta - , W, Re + , Os 2+ , Ir 3+ ) † journal, July 2000

Structural and electronic properties of titanium dioxide journal, July 1992

Local atomic geometry and Ti 1 s near-edge spectra in PbTiO 3 and SrTiO 3 journal, July 2018

Role of localized electrons in electron-hole interaction: The case of SrTiO 3 journal, June 2013

Ferroelectric distortion in SrTiO 3 thin films on Si ( 001 ) by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations journal, April 2007

Extended norm-conserving pseudopotentials journal, August 1989

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects journal, October 2012

Revealing excitonic processes and chemical bonding in Mo S 2 by x-ray spectroscopy journal, September 2018

Efficient implementation of core-excitation Bethe–Salpeter equation calculations journal, December 2015

Quadrupolar transitions and medium-range-order effects in metal K -edge x-ray absorption spectra of 3 d transition-metal compounds journal, July 2004

Understanding the L 2 , 3 x-ray absorption spectra of early 3 d transition elements journal, November 2010

Electronic structure of 3d-transition-metal oxides: on-site Coulomb repulsion versus covalency journal, January 1999

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

Multichannel multiple scattering calculation of L 2 , 3 -edge spectra of TiO 2 and SrTiO 3 : Importance of multiplet coupling and band structure journal, March 2010

Charge transfer shake-up satellites in X-ray photoelectron spectra of cations and anions of SrTiO3, TiO2 and Sc2O3 journal, March 1975

Core-hole effect on dipolar and quadrupolar transitions of Sr Ti O 3 and Ba Ti O 3 at Ti K edge journal, June 2005

The electronic structure and optical response of rutile, anatase and brookite TiO 2 journal, April 2012

Dynamical effects in electron spectroscopy journal, November 2015

Quadrupolar Transitions Evidenced by Resonant Auger Spectroscopy journal, May 2002

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

Bethe–Salpeter treatment of X-ray absorption including core-hole multiplet effects journal, June 2005

Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile T i O 2 journal, July 2002

Loss for photoemission versus gain for Auger: Direct experimental evidence of crystal-field splitting and charge transfer in photoelectron spectroscopy journal, May 2015

Experimental and Theoretical Investigation of the Pre-Peaks at the Ti K -Edge Absorption Spectra in TiO 2 journal, February 1992

Electronic Polaron Excitations in the X-Ray Absorption Spectrum of TiO 2 journal, January 1990

Singularities in the X-Ray Absorption and Emission of Metals. III. One-Body Theory Exact Solution journal, February 1969

Many-body effects on extended x-ray absorption fine structure amplitudes journal, June 1980

Polaronic satellites in x-ray-absorption spectra journal, June 1990

A new model dielectric function for loss functions and electron damping journal, February 2020

NIST NSLS-II spectroscopy beamline optical plan for soft and tender X-ray spectroscopy and microscopy (100eV to 7.5keV) journal, September 2011

Theory of core level X-ray photoemission and photoabsorption in Ti compounds journal, March 1993

Satellite phenomena in the X-ray photoelectron spectra of some titanium compounds journal, September 1974

Role of Oxygen Deposition Pressure in the Formation of Ti Defect States in TiO 2 (001) Anatase Thin Films journal, June 2017

Numerical quantification of the vibronic broadening of the SrTiO 3 Ti L-edge spectrum journal, July 2010

Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra journal, January 1996

Title: Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of $SrTi O_{3}$ and rutile $Ti O_{2}$ : Experiment and first-principles theory with general application to spectroscopic analysis

Pre-edge fine structure of the 3d atom K x-ray absorption spectra and quantitative atomic structure determinations for ferroelectric perovskite structure crystals
journal, October 1998

2s and 2p X-ray photoelectron spectra of Ti4+ ion in TiO2
journal, May 1976

NIST high throughput variable kinetic energy hard X-ray photoelectron spectroscopy facility
journal, October 2013

Modeling CoreHole Screening in CoreExcitation Spectroscopies
journal, January 2005

Pre-edge structure analysis of Ti K -edge polarized X-ray absorption spectra in TiO ₂ by full-potential XANES calculations
journal, May 1999

A novel laboratory-based hard X-ray photoelectron spectroscopy system
journal, July 2018

Interference between extrinsic and intrinsic losses in x-ray absorption fine structure
journal, January 2002

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?
journal, November 2008

Charge transfer satellites in x-ray spectra of transition metal oxides
journal, February 2014

NIST HAXPES at NSLS and NSLS-II
journal, July 2018

Natural widths of atomic K and L levels, K α X‐ray lines and several K L L Auger lines
journal, April 1979

The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO) ₆ ^q (TM ^q = Hf ² ^- , Ta ^- , W, Re ⁺ , Os ²⁺ , Ir ³⁺ ) ^†
journal, July 2000

Structural and electronic properties of titanium dioxide
journal, July 1992

Local atomic geometry and Ti $1 s$ near-edge spectra in ${PbTiO}_{3}$ and ${SrTiO}_{3}$
journal, July 2018

Role of localized electrons in electron-hole interaction: The case of SrTiO $_{3}$
journal, June 2013

Ferroelectric distortion in ${SrTiO}_{3}$ thin films on $Si (001)$ by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations
journal, April 2007

Extended norm-conserving pseudopotentials
journal, August 1989

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects
journal, October 2012

Revealing excitonic processes and chemical bonding in $Mo S_{2}$ by x-ray spectroscopy
journal, September 2018

Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015

Quadrupolar transitions and medium-range-order effects in metal $K$ -edge x-ray absorption spectra of $3 d$ transition-metal compounds
journal, July 2004

Understanding the $L_{2, 3}$ x-ray absorption spectra of early $3 d$ transition elements
journal, November 2010

Electronic structure of 3d-transition-metal oxides: on-site Coulomb repulsion versus covalency
journal, January 1999

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

Multichannel multiple scattering calculation of $L_{2, 3}$ -edge spectra of ${TiO}_{2}$ and ${SrTiO}_{3}$ : Importance of multiplet coupling and band structure
journal, March 2010

Charge transfer shake-up satellites in X-ray photoelectron spectra of cations and anions of SrTiO3, TiO2 and Sc2O3
journal, March 1975

Core-hole effect on dipolar and quadrupolar transitions of $Sr Ti O_{3}$ and $Ba Ti O_{3}$ at Ti $K$ edge
journal, June 2005

The electronic structure and optical response of rutile, anatase and brookite TiO ₂
journal, April 2012

Dynamical effects in electron spectroscopy
journal, November 2015

Quadrupolar Transitions Evidenced by Resonant Auger Spectroscopy
journal, May 2002

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

Bethe–Salpeter treatment of X-ray absorption including core-hole multiplet effects
journal, June 2005

Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile $T i O_{2}$
journal, July 2002

Loss for photoemission versus gain for Auger: Direct experimental evidence of crystal-field splitting and charge transfer in photoelectron spectroscopy
journal, May 2015

Experimental and Theoretical Investigation of the Pre-Peaks at the Ti K -Edge Absorption Spectra in TiO ₂
journal, February 1992

Electronic Polaron Excitations in the X-Ray Absorption Spectrum of TiO ₂
journal, January 1990

Singularities in the X-Ray Absorption and Emission of Metals. III. One-Body Theory Exact Solution
journal, February 1969

Many-body effects on extended x-ray absorption fine structure amplitudes
journal, June 1980

Polaronic satellites in x-ray-absorption spectra
journal, June 1990

A new model dielectric function for loss functions and electron damping
journal, February 2020

NIST NSLS-II spectroscopy beamline optical plan for soft and tender X-ray spectroscopy and microscopy (100eV to 7.5keV)
journal, September 2011

Theory of core level X-ray photoemission and photoabsorption in Ti compounds
journal, March 1993

Satellite phenomena in the X-ray photoelectron spectra of some titanium compounds
journal, September 1974

Role of Oxygen Deposition Pressure in the Formation of Ti Defect States in TiO ₂ (001) Anatase Thin Films
journal, June 2017

Numerical quantification of the vibronic broadening of the SrTiO ₃ Ti L-edge spectrum
journal, July 2010

Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra
journal, January 1996