skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles theory of doping in layered oxide electrode materials


Not provided.

Publication Date:
Research Org.:
North Dakota State Univ., Fargo, ND (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
American Physical Society (APS)
Country of Publication:
United States
Materials Science

Citation Formats

Hoang, Khang. First-principles theory of doping in layered oxide electrode materials. United States: N. p., 2017. Web. doi:10.1103/physrevmaterials.1.075403.
Hoang, Khang. First-principles theory of doping in layered oxide electrode materials. United States. doi:10.1103/physrevmaterials.1.075403.
Hoang, Khang. Fri . "First-principles theory of doping in layered oxide electrode materials". United States. doi:10.1103/physrevmaterials.1.075403.
title = {First-principles theory of doping in layered oxide electrode materials},
author = {Hoang, Khang},
abstractNote = {Not provided.},
doi = {10.1103/physrevmaterials.1.075403},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}

Works referenced in this record:

Lithium Batteries and Cathode Materials
journal, October 2004

  • Whittingham, M. Stanley
  • Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302
  • DOI: 10.1021/cr020731c

Future generations of cathode materials: an automotive industry perspective
journal, January 2015

  • Andre, Dave; Kim, Sung-Jin; Lamp, Peter
  • Journal of Materials Chemistry A, Vol. 3, Issue 13
  • DOI: 10.1039/C5TA00361J

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
journal, January 2014

  • Hoang, Khang; Johannes, Michelle D.
  • J. Mater. Chem. A, Vol. 2, Issue 15
  • DOI: 10.1039/C4TA00673A

Defect Physics and Chemistry in Layered Mixed Transition Metal Oxide Cathode Materials: (Ni,Co,Mn) vs (Ni,Co,Al)
journal, February 2016

Electrical conductivity and 6,7Li NMR studies of Li1 + yCoO2
journal, January 1997

Electronic Conductivity of LiCoO[sub 2] and Its Enhancement by Magnesium Doping
journal, January 1997

  • Tukamoto, H.
  • Journal of The Electrochemical Society, Vol. 144, Issue 9
  • DOI: 10.1149/1.1837976

On the Dual Effect of Mg Doping in LiCoO 2 and Li 1+ δ CoO 2 :  Structural, Electronic Properties, and 7 Li MAS NMR Studies
journal, August 2002

  • Levasseur, S.; Ménétrier, M.; Delmas, C.
  • Chemistry of Materials, Vol. 14, Issue 8
  • DOI: 10.1021/cm021107j

An ac impedance spectroscopic study of Mg-doped LiCoO2 at different temperatures: electronic and ionic transport properties
journal, April 2005

Crystal structures, electrical conductivities and electrochemical properties of LiCo1−xMgxO2 (0≤x≤0.11)
journal, September 2006

Identification of cathode materials for lithium batteries guided by first-principles calculations
journal, April 1998

  • Ceder, G.; Chiang, Y. -M.; Sadoway, D. R.
  • Nature, Vol. 392, Issue 6677
  • DOI: 10.1038/33647

Synthesis and Characterization of Mg Substituted LiCoO[sub 2]
journal, January 2010

  • Luo, Wenbin; Li, Xinhai; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 157, Issue 7
  • DOI: 10.1149/1.3424909

Relative Impact of Al or Mg Substitution on the Thermal Stability of LiCo[sub 1−z]M[sub z]O[sub 2] (M=Al or Mg) by Accelerating Rate Calorimetry
journal, January 2009

  • Zhou, Fu; Luo, Wenbin; Zhao, Xuemei
  • Journal of The Electrochemical Society, Vol. 156, Issue 11
  • DOI: 10.1149/1.3223910

Structural, magnetic, and electrochemical studies on lithium insertion materials LiNi1−xCoxO2 with 0≤x≤0.25
journal, July 2010

  • Mukai, Kazuhiko; Sugiyama, Jun; Aoki, Yoshifumi
  • Journal of Solid State Chemistry, Vol. 183, Issue 7
  • DOI: 10.1016/j.jssc.2010.05.019

High-Frequency Electron Paramagnetic Resonance Analysis of the Oxidation State and Local Structure of Ni and Mn Ions in Ni,Mn-Codoped LiCoO2
journal, February 2010

  • Stoyanova, R.; Barra, A.-L.; Yoncheva, M.
  • Inorganic Chemistry, Vol. 49, Issue 4, p. 1932-1941
  • DOI: 10.1021/ic902351u

Low-concentration donor-doped LiCoO2 as a high performance cathode material for Li-ion batteries to operate between −10.4 and 45.4 °C
journal, January 2012

  • Luo, Dong; Li, Guangshe; Yu, Chuang
  • Journal of Materials Chemistry, Vol. 22, Issue 41
  • DOI: 10.1039/c2jm35550g

Effect of magnesium doping on the orbital and magnetic order in LiNiO 2
journal, September 2008

Synthesis and Characterization of New LiNi[sub 1−y]Mg[sub y]O[sub 2] Positive Electrode Materials for Lithium-Ion Batteries
journal, January 2000

  • Pouillerie, C.; Croguennec, L.; Biensan, Ph.
  • Journal of The Electrochemical Society, Vol. 147, Issue 6
  • DOI: 10.1149/1.1393486

First principles study of dopant solubility and defect chemistry in LiCoO2
journal, January 2014

  • Koyama, Yukinori; Arai, Hajime; Tanaka, Isao
  • Journal of Materials Chemistry A, Vol. 2, Issue 29, p. 11235-11245
  • DOI: 10.1039/C4TA01443J

Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO 2
journal, October 2014

  • Santana, Juan A.; Kim, Jeongnim; Kent, P. R. C.
  • The Journal of Chemical Physics, Vol. 141, Issue 16
  • DOI: 10.1063/1.4899040

First principles investigation of the structure and stability of LiNiO2 doped with Co and Mn
journal, February 2012

Effects of cationic substitution on structural defects in layered cathode materials LiNiO2
journal, January 2014

  • Chen, Hungru; Dawson, James A.; Harding, John H.
  • Journal of Materials Chemistry A, Vol. 2, Issue 21
  • DOI: 10.1039/c4ta00637b

Rapidly convergent cluster expansion and application to lithium ion battery materials
journal, February 2017

Dopant-induced stabilization of rhombohedral Li Mn O 2 against Jahn-Teller distortion
journal, April 2005

Phase stability of cation-doped LiMnO 2 within the GGA+U approximation
journal, June 2008

  • Shukla, N. N.; Shukla, S.; Prasad, R.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 16, Issue 5
  • DOI: 10.1088/0965-0393/16/5/055008

Multivalent Li-Site Doping of Mn Oxides for Li-Ion Batteries
journal, September 2015

  • Kong, Fantai; Longo, Roberto C.; Yeon, Dong-Hee
  • The Journal of Physical Chemistry C, Vol. 119, Issue 38
  • DOI: 10.1021/acs.jpcc.5b06844

Nickel-Rich Layered Cathode Materials for Automotive Lithium-Ion Batteries: Achievements and Perspectives
journal, December 2016

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

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

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

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

  • Van de Walle, Chris G.; Neugebauer, Jörg
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1682673

What can we learn about battery materials from their magnetic properties?
journal, January 2011

  • Chernova, Natasha A.; Nolis, Gene M.; Omenya, Fredrick O.
  • Journal of Materials Chemistry, Vol. 21, Issue 27
  • DOI: 10.1039/c1jm00024a

First-principles studies of the effects of impurities on the ionic and electronic conduction in LiFePO4
journal, May 2012

Polaron formation, native defects, and electronic conduction in metal tungstates
journal, July 2017

Effects of MgO Coating on the Structural and Electrochemical Characteristics of LiCoO 2 as Cathode Materials for Lithium Ion Battery
journal, April 2014

  • Shim, Jae-Hyun; Lee, Sanghun; Park, Sung Soo
  • Chemistry of Materials, Vol. 26, Issue 8
  • DOI: 10.1021/cm403846a

Effects of Al doping on the microstructure of LiCoO2 cathode materials
journal, January 2001

Iron Substitution in Lithium-Overstoichiometric “Li 1.1 CoO 2 ”:  Combined 57 Fe Mössbauer and 7 Li NMR Spectroscopies Studies
journal, September 2005

  • Ménétrier, Michel; Shao-Horn, Yang; Wattiaux, Alain
  • Chemistry of Materials, Vol. 17, Issue 18
  • DOI: 10.1021/cm0504384

Electrochemical and physical properties of the LixNi1$minus;yCoyO2 phases
journal, July 1992