Energetics of MnO 2 polymorphs in density functional theory

Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun; Sun, Jianwei; Perdew, John P.; Ceder, Gerbrand

doi:10.1103/PhysRevB.93.045132

Title: Energetics of ${MnO}_{2}$ polymorphs in density functional theory

Journal Article · Tue Jan 26 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.045132· OSTI ID:1236091

Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun; Sun, Jianwei; Perdew, John P.; Ceder, Gerbrand

We report the energetics and properties of the β, α, R, γ, λ, and δ polymorphs of MnO₂ within density functional theory, comparing the performance of the recently introduced SCAN functional with that of conventional exchange-correlation functionals and experiment. We find that SCAN uniquely yields accurate formation energies and properties across all MnO₂ polymorphs. We explain the superior performance of SCAN based on its satisfaction of all known constraints appropriate to a semilocal exchange-correlation functional and its accurate representation of all types of orbital overlap.

View Journal Article

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)

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

Grant/Contract Number:: SC0012575; AC36-99GO10337

OSTI ID:: 1236091

Alternate ID(s):: OSTI ID: 1371109

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 93 Journal Issue: 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 179 works

Citation information provided by
Web of Science

References (64)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Calculation of the lattice constant of solids with semilocal functionals Haas, Philipp; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 79, Issue 8 https://doi.org/10.1103/PhysRevB.79.085104	journal	February 2009
Photochemical Water Oxidation by Crystalline Polymorphs of Manganese Oxides: Structural Requirements for Catalysis Robinson, David M.; Go, Yong Bok; Mui, Michelle Journal of the American Chemical Society, Vol. 135, Issue 9 https://doi.org/10.1021/ja310286h	journal	February 2013
Crystal structure prediction from first principles Woodley, Scott M.; Catlow, Richard Nature Materials, Vol. 7, Issue 12 https://doi.org/10.1038/nmat2321	journal	December 2008
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Thin Films of Sodium Birnessite-Type MnO ₂ : Optical Properties, Electronic Band Structure, and Solar Photoelectrochemistry Pinaud, Blaise A.; Chen, Zhebo; Abram, David N. The Journal of Physical Chemistry C, Vol. 115, Issue 23 https://doi.org/10.1021/jp200015p	journal	May 2011
Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives Cococcioni, M. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.8	journal	January 2010
The inorganic crystal structure data base Bergerhoff, G.; Hundt, R.; Sievers, R. Journal of Chemical Information and Modeling, Vol. 23, Issue 2 https://doi.org/10.1021/ci00038a003	journal	May 1983
Electronic and magnetic properties of $α$ -MnO $_{2}$ from ab initio calculations Crespo, Y.; Seriani, N. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144428	journal	October 2013
First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane) Cockayne, Eric; Li, Lan Chemical Physics Letters, Vol. 544 https://doi.org/10.1016/j.cplett.2012.06.061	journal	August 2012
Birnessite-type MnO ₂ Nanowalls and Their Magnetic Properties Zhu, H. T.; Luo, J.; Yang, H. X. The Journal of Physical Chemistry C, Vol. 112, Issue 44 https://doi.org/10.1021/jp804673n	journal	October 2008
Determination of the Exchange Integrals in β-MnO ₂ Ohama, Nobuhiko; Hamaguchi, Yoshikazu Journal of the Physical Society of Japan, Vol. 30, Issue 5 https://doi.org/10.1143/JPSJ.30.1311	journal	May 1971
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4742312	journal	August 2012
Novel Lithium-Ion Cathode Materials Based on Layered Manganese Oxides Ammundsen, B.; Paulsen, J. Advanced Materials, Vol. 13, Issue 12-13 https://doi.org/10.1002/1521-4095(200107)13:12/13%3C943::AID-ADMA943%3E3.0.CO;2-J	journal	July 2001
On the structural defects in synthetic γ-MnO2s Hill, L. I.; Verbaere, A. Journal of Solid State Chemistry, Vol. 177, Issue 12 https://doi.org/10.1016/j.jssc.2004.08.037	journal	December 2004
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I. Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808 https://doi.org/10.1088/0953-8984/9/4/002	journal	January 1997
First-principles study of the structure of stoichiometric and Mn-deficient MnO2 Balachandran, D.; Morgan, D.; Ceder, G. Journal of Solid State Chemistry, Vol. 173, Issue 2 https://doi.org/10.1016/S0022-4596(03)00023-9	journal	July 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Manganese oxide minerals: Crystal structures and economic and environmental significance Post, J. E. Proceedings of the National Academy of Sciences, Vol. 96, Issue 7 https://doi.org/10.1073/pnas.96.7.3447	journal	March 1999
Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations Franchini, C.; Podloucky, R.; Paier, J. Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195128	journal	May 2007
A new meta-GGA exchange functional based on an improved constraint-based GGA M. del Campo, Jorge; Gázquez, José L.; Trickey, S. B. Chemical Physics Letters, Vol. 543 https://doi.org/10.1016/j.cplett.2012.06.025	journal	August 2012
Powder Neutron Diffraction Study of Pyrolusite, β-MnO2 Bolzan, Aa; Fong, C.; Kennedy, Bj Australian Journal of Chemistry, Vol. 46, Issue 6 https://doi.org/10.1071/CH9930939	journal	January 1993
First-principles study of magnetism in spinel ${MnO}_{2}$ Morgan, Dane; Wang, Billie; Ceder, Gerbrand Physical Review B, Vol. 67, Issue 13 https://doi.org/10.1103/PhysRevB.67.134404	journal	April 2003
High-throughput electronic band structure calculations: Challenges and tools Setyawan, Wahyu; Curtarolo, Stefano Computational Materials Science, Vol. 49, Issue 2 https://doi.org/10.1016/j.commatsci.2010.05.010	journal	August 2010
Neutron and synchrotron X-ray diffraction study of the structures and dehydration behaviors of ramsdellite and “groutellite” Post, Jeffrey E.; Heaney, Peter J. American Mineralogist, Vol. 89, Issue 7 https://doi.org/10.2138/am-2004-0706	journal	July 2004
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Chevrier, V. L.; Ong, S. P.; Armiento, R. Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075122	journal	August 2010
Structure and Magnetism in λ-MnO ₂ . Geometric Frustration in a Defect Spinel Greedan, J. E.; Raju, N. P.; Wills, A. S. Chemistry of Materials, Vol. 10, Issue 10 https://doi.org/10.1021/cm9801789	journal	October 1998
Transport properties and magnetism of a helically Hund-coupled conductor: $β - {MnO}_{2}$ Sato, Hirohiko; Enoki, Toshiaki; Isobe, Masahiko Physical Review B, Vol. 61, Issue 5 https://doi.org/10.1103/PhysRevB.61.3563	journal	February 2000
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Structural characteristics and magnetic properties of λ-MnO2 films grown by plasma-assisted molecular beam epitaxy Guo, L. W.; Peng, D. L.; Makino, H. Journal of Applied Physics, Vol. 90, Issue 1 https://doi.org/10.1063/1.1377303	journal	July 2001
Hydrothermal Synthesis and Characterization of K_xMnO₂·yH₂O Chen, Rongji; Zavalij, Peter; Whittingham, M. Stanley Chemistry of Materials, Vol. 8, Issue 6 https://doi.org/10.1021/cm950550+	journal	January 1996
The Crystal Structure of Ramsdellite, an Orthorhombic Modification of MnO2. Byström, Ann Marie; Lund, E. Wang; Lund, L. Koren Acta Chemica Scandinavica, Vol. 3 https://doi.org/10.3891/acta.chem.scand.03-0163	journal	January 1949
Rutile-type compounds. V. Refinement of MnO ₂ and MgF ₂ Baur, W. H. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 32, Issue 7 https://doi.org/10.1107/S0567740876007371	journal	July 1976
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Electron transport in CrO2 and Mn x Cr1−x O2 Druilhe, R.; Suchet, J. P. Czechoslovak Journal of Physics, Vol. 17, Issue 4 https://doi.org/10.1007/BF01691622	journal	April 1967
Manganese oxide-based materials as electrochemical supercapacitor electrodes Wei, Weifeng; Cui, Xinwei; Chen, Weixing Chem. Soc. Rev., Vol. 40, Issue 3 https://doi.org/10.1039/C0CS00127A	journal	January 2011
Alpha manganese dioxide for lithium batteries: A structural and electrochemical study Rossouw, M. H.; Liles, D. C.; Thackeray, Mm Materials Research Bulletin, Vol. 27, Issue 2 https://doi.org/10.1016/0025-5408(92)90216-M	journal	February 1992
Investigating the Energetic Ordering of Stable and Metastable TiO ₂ Polymorphs Using DFT+ U and Hybrid Functionals Curnan, Matthew T.; Kitchin, John R. The Journal of Physical Chemistry C, Vol. 119, Issue 36 https://doi.org/10.1021/acs.jpcc.5b05338	journal	August 2015
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys Curtarolo, Stefano; Morgan, Dane; Ceder, Gerbrand Calphad, Vol. 29, Issue 3 https://doi.org/10.1016/j.calphad.2005.01.002	journal	September 2005
Generating MnO ₂ Nanoparticles Using Simulated Amorphization and Recrystallization Sayle, Thi X. T.; Catlow, C. Richard A.; Maphanga, R. Regina Journal of the American Chemical Society, Vol. 127, Issue 37 https://doi.org/10.1021/ja0434073	journal	September 2005
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
Thermochemistry of Framework and Layer Manganese Dioxide Related Phases Fritsch, Sophie; Post, Jeffrey E.; Suib, Steven L. Chemistry of Materials, Vol. 10, Issue 2 https://doi.org/10.1021/cm970104h	journal	February 1998
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds Sun, Jianwei; Xiao, Bing; Fang, Yuan Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/PhysRevLett.111.106401	journal	September 2013
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Single Crystal Growth of α-MnO ₂ Yamamoto, Naoichi; Endo, Tadashi; Shimada, Masahiko Japanese Journal of Applied Physics, Vol. 13, Issue 4 https://doi.org/10.1143/JJAP.13.723	journal	April 1974
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
Layered MnO2 Nanobelts: Hydrothermal Synthesis and Electrochemical Measurements Ma, R.; Bando, Y.; Zhang, L. Advanced Materials, Vol. 16, Issue 11 https://doi.org/10.1002/adma.200306592	journal	June 2004
Incommensurate magnetic structure of $β - {MnO}_{2}$ Regulski, M.; Przeniosło, R.; Sosnowska, I. Physical Review B, Vol. 68, Issue 17 https://doi.org/10.1103/PhysRevB.68.172401	journal	November 2003
The top 100 papers Van Noorden, Richard; Maher, Brendan; Nuzzo, Regina Nature, Vol. 514, Issue 7524 https://doi.org/10.1038/514550a	journal	October 2014
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Magnetic Structure of β -MnO ₂ : X-ray Magnetic Scattering Study Sato, Hirohiko; Wakiya, Koji; Enoki, Toshiaki Journal of the Physical Society of Japan, Vol. 70, Issue 1 https://doi.org/10.1143/JPSJ.70.37	journal	January 2001
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Preparation of a new crystal form of manganese dioxide: λ-MnO₂ Hunter, James C. Journal of Solid State Chemistry, Vol. 39, Issue 2, p. 142-147 https://doi.org/10.1016/0022-4596(81)90323-6	journal	September 1981
Semilocal density functional obeying a strongly tightened bound for exchange Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn Proceedings of the National Academy of Sciences, Vol. 112, Issue 3 https://doi.org/10.1073/pnas.1423145112	journal	January 2015
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
A New Type of Antiferromagnetic Structure in the Rutile Type Crystal Yoshimori, Akio Journal of the Physical Society of Japan, Vol. 14, Issue 6 https://doi.org/10.1143/JPSJ.14.807	journal	June 1959
Perdew et al. Reply: Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 101, Issue 23 https://doi.org/10.1103/PhysRevLett.101.239702	journal	December 2008
Studies on the thermoelectric effect in semiconducting MnO2 thin films Islam, A. K. M. Farid ul; Islam, R.; Khan, K. A. Journal of Materials Science: Materials in Electronics, Vol. 16, Issue 4 https://doi.org/10.1007/s10854-005-0766-1	journal	April 2005
Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of $β$ -MnO $_{2}$ from DFT+ $U$ Tompsett, D. A.; Middlemiss, D. S.; Islam, M. S. Physical Review B, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevB.86.205126	journal	November 2012

Similar Records

Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs

Journal Article · Thu Dec 22 00:00:00 EST 2022 · ACS Applied Materials and Interfaces · OSTI ID:1236091

Carlson, Evan Z.; Chueh, William C.; Mefford, J. Tyler; +1 more

Density-Functional-Theory Modeling of Cation Diffusion in Bulk

{La}_{1 - x} {Sr}_{x} {MnO}_{3 \pm δ}

(

x = 0.0 - 0.25

) for Solid-Oxide Fuel-Cell Cathodes

Journal Article · Wed Oct 04 00:00:00 EDT 2017 · Physical Review Applied · OSTI ID:1236091

Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane; +3 more

Spin excitations used to probe the nature of exchange coupling in the magnetically ordered ground state of

\Pr_{0.5} {Ca}_{0.5} {MnO}_{3}

Journal Article · Wed Jul 06 00:00:00 EDT 2016 · Physical Review B · OSTI ID:1236091

Ewings, R. A.; Perring, T. G.; Sikora, O.; +3 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
catalysis (heterogeneous)
solar (photovoltaic)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
defects
mechanical behavior
materials and chemistry by design
synthesis (novel materials)
energy materials
manganites
piezoelectrics
band structure methods
density functional theory

Title: Energetics of MnO 2 polymorphs in density functional theory

Citation Formats

References (64)

Similar Records

Related Subjects

Title: Energetics of ${MnO}_{2}$ polymorphs in density functional theory