Optical response and band structure of LiCoO2 including electron-hole interaction effects

Radha, Santosh Kumar; Lambrecht, Walter L.; Cunningham, Brian; Grüning, Myrta; Pashov, Dimitar; van Schilfgaarde, Mark

doi:10.1103/physrevb.104.115120

Title: Optical response and band structure of LiCoO₂ including electron-hole interaction effects

Abstract

The optical response functions and band structures of LiCoO₂ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($$QSG\hat{W}$$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

Authors:

^[1];

^[2];

^[3];

^[4];

^[5]

Case Western Reserve Univ., Cleveland, OH (United States)
Queen's Univ., Belfast, Northern Ireland (United Kingdom)
Queen's Univ., Belfast, Northern Ireland (United Kingdom); European Theoretical Spectroscopy Facility (ETSF), Louvain-la-Neuve (Belgium)
King's College, London (United Kingdom)
King's College, London (United Kingdom); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Publication Date:: Thu Sep 09 00:00:00 EDT 2021

Research Org.:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); US Air Force Office of Scientific Research (AFOSR); Engineering and Physical Research Council (EPSRC)

OSTI Identifier:: 1826296

Report Number(s):: NREL/JA-5F00-80986
Journal ID: ISSN 2469-9950; MainId:79762;UUID:1c972ac7-3ceb-425a-818c-dfb915560cc4;MainAdminID:63183; TRN: US2215881

Grant/Contract Number:: AC36-08GO28308; FA9550-18-1-0030; EP/M011631/1

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 104; Journal Issue: 11; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Bethe Salpeter Equation; Coulomb interaction; density functional theory (DFT); electron-hole; excitonic; generalized gradient approximation (GGA); Green's function; ladder diagrams; LiCoO₂; quasiparticle gap; quasiparticle self-consistent QSGW; electronic structure; excitons; density functional calculations; GW method

Citation Formats


                    Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, and van Schilfgaarde, Mark. Optical response and band structure of LiCoO2 including electron-hole interaction effects.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.104.115120.

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                    Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, & van Schilfgaarde, Mark. Optical response and band structure of LiCoO2 including electron-hole interaction effects.  United States.  https://doi.org/10.1103/physrevb.104.115120

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                    Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, and van Schilfgaarde, Mark. Thu .  
"Optical response and band structure of LiCoO2 including electron-hole interaction effects".  United States.  https://doi.org/10.1103/physrevb.104.115120.  https://www.osti.gov/servlets/purl/1826296.

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@article{osti_1826296,

  title        = {Optical response and band structure of LiCoO2 including electron-hole interaction effects},

  author       = {Radha, Santosh Kumar and Lambrecht, Walter L. and Cunningham, Brian and Grüning, Myrta and Pashov, Dimitar and van Schilfgaarde, Mark},

  abstractNote = {The optical response functions and band structures of LiCoO2 are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($QSG\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.},

  doi          = {10.1103/physrevb.104.115120},

  journal      = {Physical Review B},

  number       = 11,

  volume       = 104,

  place        = {United States},

  year         = {Thu Sep 09 00:00:00 EDT 2021},

  month        = {Thu Sep 09 00:00:00 EDT 2021}

}

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Title: Optical response and band structure of LiCoO2 including electron-hole interaction effects

Abstract

Citation Formats

Electronic structure of CoO, Li-doped CoO, and LiCoO 2 journal, September 1991

Band structure diagram paths based on crystallography journal, February 2017

A first-order Mott transition in LixCoO2 journal, August 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Optical and electrical properties of laser ablated amorphous LiCoO 2 thin film cathodes journal, July 2009

Narrowing of the Co-3d band related to the order–disorder phase transition in LiCoO2 journal, August 2002

Ab initio calculations of electronic excitations: Collapsing spectral sums journal, July 2010

Density-Based Basis-Set Incompleteness Correction for GW Methods journal, December 2019

First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2 journal, July 1998

Structural study of NiO2 and CoO2 as end members of the lithiated compounds by in situ high resolution X-ray powder diffraction journal, September 1999

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond G W journal, April 2021

Band-theory description of high-energy spectroscopy and the electronic structure of LiCoO 2 journal, August 1992

Optical absorption related to Co-3d bands in sol–gel grown LiCoO2 films journal, June 2001

Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO journal, August 2013

Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides journal, July 1997

Brillouin-zone database on the Bilbao Crystallographic Server journal, February 2014

Ionization Potentials of Solids: The Importance of Vertex Corrections journal, March 2014

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Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework journal, March 2018

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method journal, March 2010

Self-consistent solution of Hedin's equations: Semiconductors and insulators journal, May 2017

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique journal, April 2020

Electron microscopy and spectroscopic study of structural changes, electronic properties, and conductivity in annealed Li x CoO 2 journal, January 2021

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Dynamical Excitonic Effects in Metals and Semiconductors journal, October 2003

Erratum: Band convergence and linearization error correction of all-electron G W calculations: The extreme case of zinc oxide [Phys. Rev. B10.1103/PhysRevB.83.081101 83 , 081101(R) (2011)] journal, July 2011

Quasiparticle self-consistent G W method: A basis for the independent-particle approximation journal, October 2007

Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections journal, October 2016

Adequacy of approximations in GW theory journal, December 2006

Electronic structure and lattice dynamics of Li x CoO 2 single crystals journal, September 2015

Dielectric theory of elementary excitations in crystals journal, March 1978

GW Vertex Corrected Calculations for Molecular Systems journal, September 2017

Linear optical response in silicon and germanium including self-energy effects journal, October 1989

LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density journal, June 1980

Electronic states realized by the interplay between Li diffusion and Co 3 + / Co 4 + charge ordering in Li x CoO 2 journal, November 2018

Accurate band gaps of extended systems via efficient vertex corrections in G W journal, July 2015

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Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code journal, August 2019

Impact of Lithium-Ion Ordering on Surface Electronic States of Li x CoO 2 journal, September 2013

Title: Optical response and band structure of LiCoO₂ including electron-hole interaction effects

Electronic structure of CoO, Li-doped CoO, and ${LiCoO}_{2}$
journal, September 1991

Band structure diagram paths based on crystallography
journal, February 2017

A first-order Mott transition in LixCoO2
journal, August 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Optical and electrical properties of laser ablated amorphous LiCoO ₂ thin film cathodes
journal, July 2009

Narrowing of the Co-3d band related to the order–disorder phase transition in LiCoO2
journal, August 2002

Ab initio calculations of electronic excitations: Collapsing spectral sums
journal, July 2010

Density-Based Basis-Set Incompleteness Correction for GW Methods
journal, December 2019

First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in ${Li}_{x} {CoO}_{2}$
journal, July 1998

Structural study of NiO2 and CoO2 as end members of the lithiated compounds by in situ high resolution X-ray powder diffraction
journal, September 1999

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond $G W$
journal, April 2021

Band-theory description of high-energy spectroscopy and the electronic structure of ${LiCoO}_{2}$
journal, August 1992

Optical absorption related to Co-3d bands in sol–gel grown LiCoO2 films
journal, June 2001

Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO
journal, August 2013

Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997

Brillouin-zone database on the Bilbao Crystallographic Server
journal, February 2014

Ionization Potentials of Solids: The Importance of Vertex Corrections
journal, March 2014

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

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent $GW$ framework
journal, March 2018

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method
journal, March 2010

Self-consistent solution of Hedin's equations: Semiconductors and insulators
journal, May 2017

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
journal, April 2020

Electron microscopy and spectroscopic study of structural changes, electronic properties, and conductivity in annealed ${Li}_{x} {CoO}_{2}$
journal, January 2021

Structure and optical absorption of combustion-synthesized nanocrystalline LiCoO ₂
journal, May 2007

Dynamical Excitonic Effects in Metals and Semiconductors
journal, October 2003

Erratum: Band convergence and linearization error correction of all-electron $G W$ calculations: The extreme case of zinc oxide [Phys. Rev. B10.1103/PhysRevB.83.081101 83 , 081101(R) (2011)]
journal, July 2011

Quasiparticle self-consistent $G W$ method: A basis for the independent-particle approximation
journal, October 2007

Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
journal, October 2016

Adequacy of approximations in $GW$ theory
journal, December 2006

Electronic structure and lattice dynamics of Li _x CoO ₂ single crystals
journal, September 2015

Dielectric theory of elementary excitations in crystals
journal, March 1978

GW Vertex Corrected Calculations for Molecular Systems
journal, September 2017

Linear optical response in silicon and germanium including self-energy effects
journal, October 1989

LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980

Electronic states realized by the interplay between Li diffusion and ${Co}^{3 +} / {Co}^{4 +}$ charge ordering in ${Li}_{x} {CoO}_{2}$
journal, November 2018

Accurate band gaps of extended systems via efficient vertex corrections in $G W$
journal, July 2015

Studies on structural, optical, electrical and morphological properties of LiCoO ₂ thin films prepared by sol–gel method
journal, January 2018

Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code
journal, August 2019

Impact of Lithium-Ion Ordering on Surface Electronic States of ${Li}_{x} {CoO}_{2}$
journal, September 2013