Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

Abstract

The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering andmore » magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Authors:
 [1];  [2];  [3]
+ Show Author Affiliations
  1. SUNY Stony Brook Univ., Stony Brook, NY (United States); Univ. of Vienna, Vienna (Austria)
  2. SUNY Stony Brook Univ., Stony Brook, NY (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2M)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1412783
Alternate Identifier(s):
OSTI ID: 1410867
Report Number(s):
BNL-114805-2017-JA
Journal ID: ISSN 2475-9953; PRMHAR; R&D Project: 16068; KC0403020; TRN: US1800363
Grant/Contract Number:  
SC0012704; SC0012673
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; hollandite group oxides; manganese oxides; doped oxides; charge order; mixed valence; Jahn-Teller distortion; generalized gradient approximation; GGA; PBE; van der Waals interaction; Opt-B88; DFT+U; meta-GGA; SCAN; hybrid functional; HSE

Citation Formats

Kaltak, Merzuk, Fernandez-Serra, Marivi, and Hybertsen, Mark S. Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.075401.
Copy to clipboard
Kaltak, Merzuk, Fernandez-Serra, Marivi, & Hybertsen, Mark S. Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches. United States. https://doi.org/10.1103/PhysRevMaterials.1.075401
Copy to clipboard
Kaltak, Merzuk, Fernandez-Serra, Marivi, and Hybertsen, Mark S. Fri . "Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches". United States. https://doi.org/10.1103/PhysRevMaterials.1.075401. https://www.osti.gov/servlets/purl/1412783.
Copy to clipboard
@article{osti_1412783,
title = {Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches},
author = {Kaltak, Merzuk and Fernandez-Serra, Marivi and Hybertsen, Mark S.},
abstractNote = {The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.},
doi = {10.1103/PhysRevMaterials.1.075401},
journal = {Physical Review Materials},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.1.075401
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

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

Synthesis and Characterization of Ag−Hollandite Nanofibers and Its Catalytic Application in Ethanol Oxidation
journal, August 2007

  • Chen, Junli; Tang, Xingfu; Liu, Junlong
  • Chemistry of Materials, Vol. 19, Issue 17
  • DOI: 10.1021/cm070904k

Structural instability and the Mott-Peierls transition in a half-metallic hollandite : K 2 Cr 8 O 16
journal, July 2014

Competing antiferromagnetic and spin-glass phases in a hollandite structure
journal, July 2013

Projector augmented-wave method
journal, December 1994

Jahn–Teller distortion and electronic structure of LiMn2O4
journal, April 2009

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

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Electronic and magnetic properties of α -MnO 2 from ab initio calculations
journal, October 2013

Synthesis of hollandite-type LixMnO2 by Li+ ion-exchange in molten salt and lithium insertion characteristics
journal, December 2007

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

Structural Defects of Silver Hollandite, Ag x Mn 8 O y , Nanorods: Dramatic Impact on Electrochemistry
journal, July 2015

Lithium ion insertion and extraction reactions with Hollandite-type manganese dioxide free from any stabilizing cations in its tunnel cavity
journal, September 2005

  • Kijima, Norihito; Takahashi, Yasuhiko; Akimoto, Junji
  • Journal of Solid State Chemistry, Vol. 178, Issue 9
  • DOI: 10.1016/j.jssc.2005.06.023

Nomenclature tunings in the hollandite supergroup [Nomenclature tunings in the hollandite supergroup]
journal, February 2013

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

Synthesis, Characterization, and Structural Modeling of High-Capacity, Dual Functioning MnO 2 Electrode/Electrocatalysts for Li-O 2 Cells
journal, July 2012

  • Trahey, Lynn; Karan, Naba K.; Chan, Maria K. Y.
  • Advanced Energy Materials, Vol. 3, Issue 1
  • DOI: 10.1002/aenm.201200037

Study of the Insertion/Deinsertion Mechanism of Sodium into Na 0.44 MnO 2
journal, April 2007

  • Sauvage, F.; Laffont, L.; Tarascon, J. -M.
  • Inorganic Chemistry, Vol. 46, Issue 8
  • DOI: 10.1021/ic0700250

Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

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

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950

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

Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT + U + J calculations
journal, October 2016

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

Magnetostructural phase transition assisted by temperature in Ag–αMnO 2 : a density functional theory study
journal, January 2016

  • Ochoa, Francisco Sánchez; Huang, Zhiwei; Tang, Xingfu
  • Phys. Chem. Chem. Phys., Vol. 18, Issue 10
  • DOI: 10.1039/C5CP08053C

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Manganese oxide minerals: Crystal structures and economic and environmental significance
journal, March 1999

Stabilized Alpha-MnO[sub 2] Electrodes for Rechargeable 3 V Lithium Batteries
journal, January 1997

  • Johnson, C. S.
  • Journal of The Electrochemical Society, Vol. 144, Issue 7
  • DOI: 10.1149/1.1837804

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007

Energetics of MnO 2 polymorphs in density functional theory
journal, January 2016

Silver-Containing α-MnO 2 Nanorods: Electrochemistry in Na-Based Battery Systems
journal, September 2016

  • Huang, Jianping; Poyraz, Altug S.; Lee, Seung-Yong
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 5
  • DOI: 10.1021/acsami.6b08549

Synthetic Control of Composition and Crystallite Size of Silver Hollandite, Ag x Mn 8 O 16 : Impact on Electrochemistry
journal, September 2012

  • Takeuchi, Kenneth J.; Yau, Shali Z.; Menard, Melissa C.
  • ACS Applied Materials & Interfaces, Vol. 4, Issue 10
  • DOI: 10.1021/am301443g

Hybrid functionals applied to perovskites
journal, May 2014

Peierls Mechanism of the Metal-Insulator Transition in Ferromagnetic Hollandite K 2 Cr 8 O 16
journal, December 2011

Dimerization and Charge Order in Hollandite K 2 V 8 O 16
journal, July 2011

Symmetry-adapted configurational modelling of fractional site occupancy in solids
journal, May 2007

Thermal and physical properties of hollandite-type K1.3Mn8O16 and (K,H3O)xMn8O16
journal, November 1984

Tuning Magnetic Properties of α-MnO 2 Nanotubes by K + Doping
journal, April 2010

  • Luo, J.; Zhu, H. T.; Liang, J. K.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 19
  • DOI: 10.1021/jp1006928

First-principles studies of carbon dioxide adsorption in cryptomelane/hollandite-type manganese dioxide
journal, August 2013

Crystal Distortion in Magnetic Compounds
journal, May 1960

  • Kanamori, Junjiro
  • Journal of Applied Physics, Vol. 31, Issue 5
  • DOI: 10.1063/1.1984590

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Asynchronous Crystal Cell Expansion during Lithiation of K + -Stabilized α-MnO 2
journal, April 2015

  • Yuan, Yifei; Nie, Anmin; Odegard, Gregory M.
  • Nano Letters, Vol. 15, Issue 5
  • DOI: 10.1021/nl5048913

Synthesis and Electrochemistry of Silver Hollandite
journal, January 2010

  • Zhu, Shali; Marschilok, Amy C.; Lee, Chia-Ying
  • Electrochemical and Solid-State Letters, Vol. 13, Issue 8
  • DOI: 10.1149/1.3428747

The Electrochemistry of Silver Hollandite Nanorods, Ag x Mn 8 O 16 : Enhancement of Electrochemical Battery Performance via Dimensional and Compositional Control
journal, January 2013

  • Takeuchi, Kenneth J.; Yau, Shali Z.; Subramanian, Aditya
  • Journal of The Electrochemical Society, Vol. 160, Issue 5
  • DOI: 10.1149/2.014305jes

Development and utility of manganese oxides as cathodes in lithium batteries
journal, March 2007

LiMn 2 O 4 low-temperature phase: synchrotron and neutron diffraction study
journal, December 1999

Metal-insulator transition in a spin-orbital-lattice coupled Mott system: K 2 V 8 O 16
journal, January 2016

The Jahn‐Teller Effect and Crystalline Stark Splitting for Clusters of the Form XY 6
journal, January 1939

  • Van Vleck, J. H.
  • The Journal of Chemical Physics, Vol. 7, Issue 1
  • DOI: 10.1063/1.1750327

Capture Lithium in αMnO 2 : Insights from First Principles
journal, October 2012

  • Ling, Chen; Mizuno, Fuminori
  • Chemistry of Materials, Vol. 24, Issue 20
  • DOI: 10.1021/cm302347j

Direct Sonochemical Synthesis of Manganese Octahedral Molecular Sieve (OMS-2) Nanomaterials Using Cosolvent Systems, Their Characterization, and Catalytic Applications
journal, February 2012

  • Dharmarathna, Saminda; King’ondu, Cecil K.; Pedrick, Wyatt
  • Chemistry of Materials, Vol. 24, Issue 4
  • DOI: 10.1021/cm203366m

Visualization of lithium-ion transport and phase evolution within and between manganese oxide nanorods
journal, May 2017

  • Xu, Feng; Wu, Lijun; Meng, Qingping
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15400

The crystal structure of hollandite, the related manganese oxide minerals, and α-MnO2
journal, March 1950

Orthorhombic Na[sub x]MnO[sub 2] as a Cathode Material for Secondary Sodium and Lithium Polymer Batteries
journal, January 1994

  • Doeff, Marca M.
  • Journal of The Electrochemical Society, Vol. 141, Issue 11
  • DOI: 10.1149/1.2059323

Electronic Crystallization in a Lithium Battery Material: Columnar Ordering of Electrons and Holes in the Spinel LiMn 2 O 4
journal, November 1998

Alpha manganese dioxide for lithium batteries: A structural and electrochemical study
journal, February 1992

Anomalous Frequency-Dependent Conductivity in Disordered One-Dimensional Systems
journal, March 1979

The structure of K 1.33 Mn 8 O 16 and cation ordering in hollandite-type structures
journal, April 1986

  • Vicat, J.; Fanchon, E.; Strobel, P.
  • Acta Crystallographica Section B Structural Science, Vol. 42, Issue 2
  • DOI: 10.1107/S0108768186098415

Thermodynamics of Phase Selection in MnO 2 Framework Structures through Alkali Intercalation and Hydration
journal, February 2017

  • Kitchaev, Daniil A.; Dacek, Stephen T.; Sun, Wenhao
  • Journal of the American Chemical Society, Vol. 139, Issue 7
  • DOI: 10.1021/jacs.6b11301

Probing the Release and Uptake of Water in α-MnO 2 · x H 2 O
journal, February 2017

Quasiparticle Electronic Structure of Copper in the GW Approximation
journal, December 2001

Substitution Effect on Metal–Insulator Transition of K 2 V 8 O 16
journal, November 2009

  • Isobe, Masahiko; Koishi, Shigenori; Yamazaki, Satoshi
  • Journal of the Physical Society of Japan, Vol. 78, Issue 11
  • DOI: 10.1143/JPSJ.78.114713

K 0.25 Mn 2 O 4 nanofiber microclusters as high power cathode materials for rechargeable lithium batteries
journal, January 2012

  • Zhang, Chaofeng; Feng, Chuanqi; Zhang, Peng
  • RSC Adv., Vol. 2, Issue 4
  • DOI: 10.1039/C1RA00510C

Discovery of Ferromagnetic-Half-Metal–to–Insulator Transition in K 2 Cr 8 O 16
journal, October 2009

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Single Crystal Growth of α-MnO 2
journal, April 1974

  • Yamamoto, Naoichi; Endo, Tadashi; Shimada, Masahiko
  • Japanese Journal of Applied Physics, Vol. 13, Issue 4
  • DOI: 10.1143/JJAP.13.723

Hollandite-type TiO2: a new negative electrode material for sodium-ion batteries
journal, January 2014

  • Pérez-Flores, J. C.; Baehtz, C.; Kuhn, A.
  • Journal of Materials Chemistry A, Vol. 2, Issue 6, p. 1825-1833
  • DOI: 10.1039/C3TA13394J

α-MnO2 as a cathode material for rechargeable Mg batteries
journal, September 2012

Observation of Metal–Insulator Transition in Hollandite Vanadate, K 2 V 8 O 16
journal, July 2006

  • Isobe, Masahiko; Koishi, Shigenori; Kouno, Naomi
  • Journal of the Physical Society of Japan, Vol. 75, Issue 7
  • DOI: 10.1143/JPSJ.75.073801

Ag1.8Mn8O16: Square Planar Coordinated Ag⊕ Ions in the Channels of a Novel Hollandite Variant
journal, November 1984

  • Chang, Fung Ming; Jansen, Martin
  • Angewandte Chemie International Edition in English, Vol. 23, Issue 11
  • DOI: 10.1002/anie.198409061

The influence of large cations on the electrochemical properties of tunnel-structured metal oxides
journal, November 2016

  • Yuan, Yifei; Zhan, Chun; He, Kun
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13374

Charge localization and successive magnetic phase transitions of mixed-valence manganese oxides K 1.5 ( H 3 O ) x Mn 8 O 16 ( 0 < x < 0.5 )
journal, May 1999

Synthesis and characterization of the hollandite-type MnO2 as a cathode material in lithium batteries
journal, March 2000

A Review of Porous Manganese Oxide Materials
journal, October 1998

  • Brock, Stephanie L.; Duan, Niangao; Tian, Zheng Rong
  • Chemistry of Materials, Vol. 10, Issue 10
  • DOI: 10.1021/cm980227h

Electrochemistry of Hollandite α-MnO 2 : Li-Ion and Na-Ion Insertion and Li 2 O Incorporation
journal, June 2013

  • Tompsett, David A.; Islam, M. Saiful
  • Chemistry of Materials, Vol. 25, Issue 12
  • DOI: 10.1021/cm400864n

Structure and magnetic properties of hollandite Ba 1.2 Mn 8 O 16
journal, March 2006

Spin–Charge–Orbital Ordering in Hollandite-Type Manganites Studied by Model Hartree–Fock Calculation
journal, July 2013

  • Fukuzawa, Makoto; Ootsuki, Daiki; Mizokawa, Takashi
  • Journal of the Physical Society of Japan, Vol. 82, Issue 7
  • DOI: 10.7566/JPSJ.82.074708

Crystal structure of an open-tunnel oxide α-MnO2 analyzed by Rietveld refinements and MEM-based pattern fitting
journal, April 2004

  • Kijima, Norihito; Ikeda, Takuji; Oikawa, Kenichi
  • Journal of Solid State Chemistry, Vol. 177, Issue 4-5
  • DOI: 10.1016/j.jssc.2003.10.038

Symmetry and cation displacements in hollandites: structure refinements of hollandite, cryptomelane and priderite
journal, April 1982

  • Post, J. E.; Von Dreele, R. B.; Buseck, P. R.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 38, Issue 4
  • DOI: 10.1107/S0567740882004968

M x Mn 8 O 16 (M = Ag or K) as promising cathode materials for secondary Mg based batteries: the role of the cation M
journal, January 2016

  • Huang, Jianping; Poyraz, Altug S.; Takeuchi, Kenneth J.
  • Chemical Communications, Vol. 52, Issue 21
  • DOI: 10.1039/C6CC00025H

Structural and magnetic properties of hydrothermally synthesized β-MnO2 and α-KxMnO2 nanorods
journal, April 2016

Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na 0.44 MnO 2 for Sodium-Ion Battery
journal, March 2012

  • Kim, Heejin; Kim, Dong Jun; Seo, Dong-Hwa
  • Chemistry of Materials, Vol. 24, Issue 6
  • DOI: 10.1021/cm300065y

Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β -MnO 2 from DFT+ U
journal, November 2012

Theory of the Role of Covalence in the Perovskite-Type Manganites [ La ,   M ( II ) ] Mn O 3
journal, October 1955

Synthesis and Characterization of Ag—Hollandite Nanofibers and Its Catalytic Application in Ethanol Oxidation.
journal, October 2007

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020

Study of the Insertion/Deinsertion Mechanism of Sodium into Na0.44MnO2.
journal, July 2007

Chemical accuracy for the van der Waals density functional
preprint, January 2009

Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition
    journal, December 2019

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: