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

Title: Compositional phase stability of strongly correlated electron materials within DFT+ U

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1341288
Grant/Contract Number:  
AC02-05CH11231; FG02-97ER25308
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Isaacs, Eric B., and Marianetti, Chris A. Compositional phase stability of strongly correlated electron materials within DFT+ U. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.045141.
Isaacs, Eric B., & Marianetti, Chris A. Compositional phase stability of strongly correlated electron materials within DFT+ U. United States. doi:10.1103/PhysRevB.95.045141.
Isaacs, Eric B., and Marianetti, Chris A. Thu . "Compositional phase stability of strongly correlated electron materials within DFT+ U". United States. doi:10.1103/PhysRevB.95.045141.
@article{osti_1341288,
title = {Compositional phase stability of strongly correlated electron materials within DFT+ U},
author = {Isaacs, Eric B. and Marianetti, Chris A.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.045141},
journal = {Physical Review B},
number = 4,
volume = 95,
place = {United States},
year = {2017},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.95.045141

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Electronic correlations in monolayer VS 2
journal, July 2016


On “Really” Stoichiometric LiCoO[sub 2]
journal, January 2008

  • Ménétrier, M.; Carlier, D.; Blangero, M.
  • Electrochemical and Solid-State Letters, Vol. 11, Issue 11
  • DOI: 10.1149/1.2968953

Optimized LiFePO[sub 4] for Lithium Battery Cathodes
journal, January 2001

  • Yamada, A.; Chung, S. C.; Hinokuma, K.
  • Journal of The Electrochemical Society, Vol. 148, Issue 3
  • DOI: 10.1149/1.1348257

Phase separation in Li x FePO 4 induced by correlation effects
journal, May 2004


Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of Li x FePO 4
journal, October 2006


Projector augmented-wave method
journal, December 1994


Synthesis and Properties of CoO 2 , the x = 0 End Member of the Li x CoO 2 and Na x CoO 2 Systems
journal, October 2007

  • Motohashi, T.; Katsumata, Y.; Ono, T.
  • Chemistry of Materials, Vol. 19, Issue 21
  • DOI: 10.1021/cm0702464

Role of Hybridization in Na x CoO 2 and the Effect of Hydration
journal, May 2004


Crystal and magnetic structures of electrochemically delithiated Li1−xCoPO4 phases
journal, January 2009


Magnetic Structures of the Triphylite LiFePO 4 and of Its Delithiated Form FePO 4
journal, October 2003

  • Rousse, G.; Rodriguez-Carvajal, J.; Patoux, S.
  • Chemistry of Materials, Vol. 15, Issue 21
  • DOI: 10.1021/cm0300462

Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory
journal, March 2004

  • Kotliar, Gabriel; Vollhardt, Dieter
  • Physics Today, Vol. 57, Issue 3
  • DOI: 10.1063/1.1712502

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Phase Diagram of Li[sub x]FePO[sub 4]
journal, January 2006

  • Dodd, J. L.; Yazami, R.; Fultz, B.
  • Electrochemical and Solid-State Letters, Vol. 9, Issue 3
  • DOI: 10.1149/1.2164548

Electronic phase diagram of the layered cobalt oxide system Li x CoO 2 ( 0.0 x 1.0 )
journal, October 2009


Electronic, Optical, and Magnetic Properties of LiFePO 4 :  Small Magnetic Polaron Effects
journal, July 2007

  • Zaghib, K.; Mauger, A.; Goodenough, J. B.
  • Chemistry of Materials, Vol. 19, Issue 15
  • DOI: 10.1021/cm0710296

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


Olivine LiCoPO[sub 4] as 4.8 V Electrode Material for Lithium Batteries
journal, January 1999

  • Amine, K.
  • Electrochemical and Solid-State Letters, Vol. 3, Issue 4
  • DOI: 10.1149/1.1390994

van der Waals Interactions in Layered Lithium Cobalt Oxides
journal, August 2015

  • Aykol, Muratahan; Kim, Soo; Wolverton, C.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 33
  • DOI: 10.1021/acs.jpcc.5b06240

First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004


VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Continuous-time Monte Carlo methods for quantum impurity models
journal, May 2011

  • Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I.
  • Reviews of Modern Physics, Vol. 83, Issue 2
  • DOI: 10.1103/RevModPhys.83.349

Comparison of small polaron migration and phase separation in olivine LiMnPO 4 and LiFePO 4 using hybrid density functional theory
journal, February 2011


Magnetic and electronic properties of Li x CoO 2 single crystals
journal, August 2010


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


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

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982


CoO2, The End Member of the LixCoO2 Solid Solution
journal, January 1996

  • Amatucci, G. G.; Tarascon, J. M.; Klein, L. C.
  • Journal of The Electrochemical Society, Vol. 143, Issue 3, p. 1114-1123
  • DOI: 10.1149/1.1836594

The insulator-metal transition upon lithium deintercalation from LiCoO2: electronic properties and 7Li NMR study
journal, January 1999

  • Ménétrier, Michel; Saadoune, Ismael; Levasseur, Stéphane
  • Journal of Materials Chemistry, Vol. 9, Issue 5
  • DOI: 10.1039/a900016j

The density functional formalism, its applications and prospects
journal, July 1989


First-principles investigation of phase stability in Li x CoO 2
journal, August 1998


Cobalt(III) lithium oxide, CoLiO2: structure refinement by powder neutron diffraction
journal, January 1984

  • Orman, H. J.; Wiseman, P. J.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 40, Issue 1, p. 12-14
  • DOI: 10.1107/S0108270184002833

Electronic structure calculations with dynamical mean-field theory
journal, August 2006


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Density-functional theory and NiO photoemission spectra
journal, December 1993


Computing total energies in complex materials using charge self-consistent DFT + DMFT
journal, December 2014


Effect of Structure on the Fe[sup 3+]∕Fe[sup 2+] Redox Couple in Iron Phosphates
journal, January 1997

  • Padhi, A. K.
  • Journal of The Electrochemical Society, Vol. 144, Issue 5
  • DOI: 10.1149/1.1837649

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Electrochemical and In Situ X‐Ray Diffraction Studies of Lithium Intercalation in LixCoO2
journal, January 1992

  • Reimers, Jan N.; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 139, Issue 8, p. 2091-2097
  • DOI: 10.1149/1.2221184

First-principles prediction of disordering tendencies in pyrochlore oxides
journal, March 2009


Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
journal, August 2010


Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries
journal, April 1997

  • Padhi, A. K.
  • Journal of The Electrochemical Society, Vol. 144, Issue 4, p. 1188-1194
  • DOI: 10.1149/1.1837571

Antiferromagnetism in LiFePO4
journal, March 1967


Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds
journal, September 2014


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


Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


Electronic phase diagram of Li x CoO 2 revisited with potentiostatically deintercalated single crystals
journal, January 2012


Electronic structure of FePO 4 , LiFePO 4 , and related materials
journal, October 2003


Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

  • Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
  • International Journal of Quantum Chemistry, Vol. 114, Issue 1
  • DOI: 10.1002/qua.24521

Identifying the Structure of the Intermediate, Li 2/3 CoPO 4 , Formed during Electrochemical Cycling of LiCoPO 4
journal, October 2014

  • Strobridge, Fiona C.; Clément, Raphaële J.; Leskes, Michal
  • Chemistry of Materials, Vol. 26, Issue 21
  • DOI: 10.1021/cm502680w

The existence of a temperature-driven solid solution in LixFePO4 for 0 ≤ x ≤ 1
journal, February 2005

  • Delacourt, Charles; Poizot, Philippe; Tarascon, Jean-Marie
  • Nature Materials, Vol. 4, Issue 3
  • DOI: 10.1038/nmat1335

Density functional theory: Its origins, rise to prominence, and future
journal, August 2015


Electronic and transport properties of LiCoO 2
journal, January 2014

  • Andriyevsky, Bohdan; Doll, Klaus; Jacob, Timo
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 42
  • DOI: 10.1039/C4CP03052D

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


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


Possible highT c superconductivity in the Ba?La?Cu?O system
journal, June 1986

  • Bednorz, J. G.; M�ller, K. A.
  • Zeitschrift f�r Physik B Condensed Matter, Vol. 64, Issue 2
  • DOI: 10.1007/BF01303701

Projector self-consistent DFT + U using nonorthogonal generalized Wannier functions
journal, August 2010


Metal-insulator transitions
journal, October 1998

  • Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
  • Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
  • DOI: 10.1103/RevModPhys.70.1039

Phase separation in a t - J model
journal, April 1990


Phase separation instability in the Hubbard model
journal, August 1974


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


The preparation, crystallography, and magnetic properties of the LixCo(1−x)O system
journal, October 1958

  • Johnston, W. D.; Heikes, R. R.; Sestrich, D.
  • Journal of Physics and Chemistry of Solids, Vol. 7, Issue 1
  • DOI: 10.1016/0022-3697(58)90175-6

First-principles study of binary bcc alloys using special quasirandom structures
journal, June 2004


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


The electronic structure and band gap of LiFePO4 and LiMnPO4
journal, October 2004


Inhomogeneous Electron Gas
journal, November 1964


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


Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen) 2 (NCS) 2
journal, June 2015


The alloy theoretic automated toolkit: A user guide
journal, December 2002


First-principles simulated-annealing study of phase transitions and short-range order in transition-metal and semiconductor alloys
journal, September 1994


Small Polaron Hopping in Li x FePO 4 Solid Solutions:  Coupled Lithium-Ion and Electron Mobility
journal, September 2006

  • Ellis, Brian; Perry, Laura K.; Ryan, Dominic H.
  • Journal of the American Chemical Society, Vol. 128, Issue 35
  • DOI: 10.1021/ja0614114

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates
journal, June 2014


Magnetic properties of LiCoPO4 and LiNiPO4
journal, June 1966

  • Santoro, R. P.; Segal, D. J.; Newnham, R. E.
  • Journal of Physics and Chemistry of Solids, Vol. 27, Issue 6-7
  • DOI: 10.1016/0022-3697(66)90097-7

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Special quasirandom structures
journal, July 1990


Strongly Correlated Materials
journal, August 2012

  • Morosan, Emilia; Natelson, Douglas; Nevidomskyy, Andriy H.
  • Advanced Materials, Vol. 24, Issue 36
  • DOI: 10.1002/adma.201202018

Metal-Insulator Transition
journal, October 1968


Electronic Correlations in CoO 2 , the Parent Compound of Triangular Cobaltates
journal, June 2007


Hubbard-like Hamiltonians for interacting electrons in s , p , and d orbitals
journal, February 2016


Phase Transitions Occurring upon Lithium Insertion−Extraction of LiCoPO 4
journal, February 2007

  • Bramnik, Natalia N.; Nikolowski, Kristian; Baehtz, Carsten
  • Chemistry of Materials, Vol. 19, Issue 4
  • DOI: 10.1021/cm062246u

Colossal magnetoresistance
journal, September 1997


First-principles investigation of the structural, magnetic, and electronic properties of olivine Li Fe P O 4
journal, April 2005


Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


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


First-principles study of phase stability in pseudobinary ( Ni 1 x Pt x ) 3 Al alloys
journal, November 2005