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

Lim, Jin Soo; Saldana-Greco, Diomedes; Rappe, Andrew M.

doi:10.1103/physrevb.94.165151

Title: Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from $DFT + U + J$ calculations

Abstract

In this work, we employ the fully anisotropic DFT+U+J approach with the PBEsol functional to investigate ground-state magnetic and electronic properties of bulk binary manganese oxides: MnO, Mn₃O₄, α-Mn₂O₃, and β-MnO₂, in order of increasing Mn valence. The computed crystal structures, noncollinear magnetic ground states, and corresponding electronic structures are in good agreement with the experimental data and hybrid functional calculations available in the literature. We take into account the nonlinear core-valence interaction in our Mn pseudopotential designed by ourselves, as it has been proven to be important for transition-metal systems. Although the Hubbard U term is capable by itself of opening a band gap, the explicitly defined exchange parameter J plays an important role in improving the detailed electronic and noncollinear magnetic structure profiles. Appropriate band gaps are obtained with U values smaller than those used in previously reported calculations. Our results suggest that pseudopotential design together with DFT+U+J enables the acquisition of accurate properties of complex magnetic systems using a nonhybrid density functional.

Authors:

Lim, Jin Soo ^[1]; Saldana-Greco, Diomedes ^[1]; Rappe, Andrew M. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States). The Makineni Theoretical Labs.

Publication Date:: Fri Oct 21 00:00:00 EDT 2016

Research Org.:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1535782

Alternate Identifier(s):: OSTI ID: 1329513

Grant/Contract Number:: FG02-07ER15920

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 94; Journal Issue: 16; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; antiferromagnetism; density of states; electronic structure; frustrated magnetism; insulators; semiconductors; antiferromagnets; complex materials; ferrimagnets; magnetic systems; noncollinear magnets; strongly correlated systems; density functional theory

Citation Formats


                    Lim, Jin Soo, Saldana-Greco, Diomedes, and Rappe, Andrew M. Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations.  United States: N. p., 2016. 
Web.  doi:10.1103/physrevb.94.165151.

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                    Lim, Jin Soo, Saldana-Greco, Diomedes, & Rappe, Andrew M. Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations.  United States.  https://doi.org/10.1103/physrevb.94.165151

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                    Lim, Jin Soo, Saldana-Greco, Diomedes, and Rappe, Andrew M. Fri .  
"Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations".  United States.  https://doi.org/10.1103/physrevb.94.165151.  https://www.osti.gov/servlets/purl/1535782.

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@article{osti_1535782,

  title        = {Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations},

  author       = {Lim, Jin Soo and Saldana-Greco, Diomedes and Rappe, Andrew M.},

  abstractNote = {In this work, we employ the fully anisotropic DFT+U+J approach with the PBEsol functional to investigate ground-state magnetic and electronic properties of bulk binary manganese oxides: MnO, Mn3O4, α-Mn2O3, and β-MnO2, in order of increasing Mn valence. The computed crystal structures, noncollinear magnetic ground states, and corresponding electronic structures are in good agreement with the experimental data and hybrid functional calculations available in the literature. We take into account the nonlinear core-valence interaction in our Mn pseudopotential designed by ourselves, as it has been proven to be important for transition-metal systems. Although the Hubbard U term is capable by itself of opening a band gap, the explicitly defined exchange parameter J plays an important role in improving the detailed electronic and noncollinear magnetic structure profiles. Appropriate band gaps are obtained with U values smaller than those used in previously reported calculations. Our results suggest that pseudopotential design together with DFT+U+J enables the acquisition of accurate properties of complex magnetic systems using a nonhybrid density functional.},

  doi          = {10.1103/physrevb.94.165151},

  journal      = {Physical Review B},

  number       = 16,

  volume       = 94,

  place        = {United States},

  year         = {Fri Oct 21 00:00:00 EDT 2016},

  month        = {Fri Oct 21 00:00:00 EDT 2016}

}

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Designed nonlocal pseudopotentials for enhanced transferability
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Hydrothermal Synthesis and Pseudocapacitance Properties of MnO ₂ Nanostructures
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Subramanian, V.; Zhu, Hongwei; Vajtai, Robert
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Spin state of Mn $_{3}$ O $_{4}$ investigated by $^{55}$ Mn nuclear magnetic resonance
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Journal of the Physical Society of Japan, Vol. 72, Issue 2
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Electronic structure of MnO and CoO from the B3LYP hybrid density functional method
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Feng, Xiaobing
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One-step hydrothermal routine for pure-phased orthorhombic LiMnO2 for Li ion battery application
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Liu, Qun; Li, Yangxin; Hu, Zheliang
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Materials Research Bulletin, Vol. 47, Issue 3
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The local projection in the density functional theory plus U approach: A critical assessment
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Wang, Yue-Chao; Chen, Ze-Hua; Jiang, Hong
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Tang, Weiping; Yang, Xiaojing; Liu, Zhonghui
J. Mater. Chem., Vol. 13, Issue 12
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Works referencing / citing this record:

DFT+ U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments
journal, July 2019

Shishkin, M.; Sato, H.
The Journal of Chemical Physics, Vol. 151, Issue 2
DOI: 10.1063/1.5090445

ORR on Simple Manganese Oxides: Molecular-Level Factors Determining Reaction Mechanisms and Electrocatalytic Activity
journal, January 2018

Nikitina, Victoria A.; Kurilovich, Aleksandr A.; Bonnefont, Antoine
Journal of The Electrochemical Society, Vol. 165, Issue 15
DOI: 10.1149/2.0261815jes

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Title: Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT+U+J calculations

Abstract

Citation Formats

low-temperature magnetic structure of mno: a high-resolution neutron-diffraction study journal, December 1988

Magnetic and Crystallographic Transitions in the α − Mn 2 O 3 − Fe 2 O 3 System journal, November 1968

Evidence for triangular moment arrangements in MO · Mn2O3 journal, September 1959

The use of manganese dioxide as a heterogeneous catalyst for oxalic acid ozonation in aqueous solution journal, April 1996

Structural, electronic, and magnetic properties of MnO journal, June 2001

First-principles description of the valence charge states in rutile MnO2 journal, January 1997

First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane) journal, August 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn 3 O 4 journal, November 1999

Determination of the Exchange Integrals in β-MnO 2 journal, May 1971

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

Manganese Functionalized Silicate Nanoparticles as a Fenton-Type Catalyst for Water Purification by Advanced Oxidation Processes (AOP) journal, December 2011

Characterization of manganese and iron oxides as combustion catalysts for propane and propene journal, July 1998

Structure of α-Mn 2 O 3 , (Mn 0.983 Fe 0.017 ) 2 O 3 and (Mn 0.37 Fe 0.63 ) 2 O 3 and relation to magnetic ordering journal, April 1971

Self-consistent tight-binding method for the prediction of magnetic spin structures in solids: Application to MnF 2 and MnO 2 journal, June 2001

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

Neutron Diffraction Study of the Magnetic Properties of the Series of Perovskite-Type Compounds [ ( 1 − x ) La , x Ca ] Mn O 3 journal, October 1955

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Electronic ground state of MnO, FeO, CoO and NiO within the LSDA + U approximation journal, November 1996

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

Powder Neutron Diffraction Study of Pyrolusite, β-MnO2 journal, January 1993

Mesoporous Crystalline β-MnO2—a Reversible Positive Electrode for Rechargeable Lithium Batteries journal, March 2007

Synthesis of layered LiMnO2 as an electrode for rechargeable lithium batteries journal, June 1996

J dependence in the LSDA + U treatment of noncollinear magnets journal, December 2010

Magnetic properties of Mn 3 O 4 and a solution of the canted-spin problem journal, July 1983

Propiedades magnéticas del sistema espinela Mg<sub>x</sub>Mn<sub>3-x</sub>O<sub>4</sub> (0 â‰¤ x â‰¤ 2) [Magnetic properties of the spinel system MgxMn3-xO4 (0 ≤ x ≤ 2)] journal, June 2008

Magnetic Structure of Mn 3 O 4 by Neutron Diffraction journal, March 1971

Aspects of the Li+ insertion into LixMn2O4 for 0<x<1 journal, October 1993

Nanorods of manganese oxides: Synthesis, characterization and catalytic application journal, March 2006

Facile Controlled Synthesis of MnO 2 Nanostructures of Novel Shapes and Their Application in Batteries journal, March 2006

In situ synthesis of ultrafine β-MnO2/polypyrrole nanorod composites for high-performance supercapacitors journal, January 2011

Antiferromagnetic Arrangements in Ferrites journal, July 1952

Manganese oxides for lithium batteries journal, January 1997

Formation and magnetic behaviour of manganese oxide nanoparticles journal, March 2010

On the estimation of atomic charges by the X-ray method for some oxides and silicates journal, November 1980

Magnetic structure of bixbyite α -Mn 2 O 3 : A combined DFT + U and neutron diffraction study journal, May 2013

Lithium insertion into manganese spinels journal, April 1983

Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO journal, October 1993

Selected-Control Hydrothermal Synthesis of α- and β-MnO 2 Single Crystal Nanowires journal, March 2002

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

Magnetic excitations and orbital physics in the ferrimagnetic spinels Mn B 2 O 4 ( B = Mn , V ) journal, February 2008

Density functional theory study of MnO by a hybrid functional approach journal, July 2005

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Anomalous Magnetic Properties of MnO Nanoclusters journal, October 2002

Manganese oxide nanocomposites with improved surface area prepared by one-pot surfactant route for electro catalytic and biosensor applications journal, November 2009

Mesoporous β-MnO2 Air Electrode Modified with Pd for Rechargeability in Lithium-Air Battery journal, January 2011

Incommensurate magnetic structure of β − MnO 2 journal, November 2003

Magnetic Properties of Mn 3 O 4 and the Canted Spin Problem journal, September 1960

Noncubic Behavior of Antiferromagnetic Transition-Metal Monoxides with the Rocksalt Structure journal, January 1999

Chemical synthesis and characterization of Mn3O4 thin films for supercapacitor application journal, May 2010

α-MnO2 Nanowires: A Catalyst for the O2 Electrode in Rechargeable Lithium Batteries journal, June 2008

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal, June 2009

Influence of Microstucture on the Charge Storage Properties of Chemically Synthesized Manganese Dioxide journal, September 2002

A New Type of Antiferromagnetic Structure in the Rutile Type Crystal journal, June 1959

Ab initio study of MnO and NiO journal, August 1994

Optimized pseudopotentials journal, January 1990

First-principles study of electronic and structural properties of CuO journal, September 2011

Magnetic and Crystallographic Transitions in Sc 3 + , Cr 3 + , and Ga 3 + Substituted Mn 2 O 3 journal, May 1970

Electronic spectrum of a helically Hund-coupled - MnO2 journal, April 2008

Neutron diffraction study of the magnetic structure of α-Mn2O3 journal, January 2004

3 V and 4 V lithium manganese oxide cathodes for rechargeable lithium batteries journal, March 1995

Time-Dependent CO 2 Sorption Hysteresis in a One-Dimensional Microporous Octahedral Molecular Sieve journal, April 2012

Nanoporous metal/oxide hybrid electrodes for electrochemical supercapacitors journal, February 2011

Crystalline and magnetic anisotropy of the 3 d -transition metal monoxides MnO, FeO, CoO, and NiO journal, September 2012

Highly Electrochemical Reaction of Lithium in the Ordered Mesoporosus β-MnO 2 journal, November 2006

Mn3O4 commensurate and incommensurate magnetic structures journal, March 1986

Influence of on-site Coulomb interaction U on properties of MnO(001)2 × 1 and NiO(001)2 × 1 surfaces journal, February 2013

Canted antiferromagnetic and optical properties of nanostructures of Mn 2 O 3 prepared by hydrothermal synthesis journal, November 2012

Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation journal, October 2010

Etude par effet Mossbauer du systeme Mn2−xFexO3 ∗ et transitions magnetiques dans Mn2O3 par diffraction neutronique journal, January 1967

Growth of Manganese Oxide Nanoflowers on Vertically-Aligned Carbon Nanotube Arrays for High-Rate Electrochemical Capacitive Energy Storage journal, September 2008

Importance of nonlinear core corrections for density-functional based pseudopotential calculations journal, November 1999

Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn x Ni 1 − x O journal, June 1983

Transport properties and magnetism of a helically Hund-coupled conductor: β − MnO 2 journal, February 2000

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

The magnetic structure of Mn 3 O 4 Hausmannite between 4.7K and Neel point, 41K journal, January 1974

β-MnO2 as a cathode material for lithium ion batteries from first principles calculations journal, January 2013

Title: Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from $DFT + U + J$ calculations

low-temperature magnetic structure of mno: a high-resolution neutron-diffraction study
journal, December 1988

Magnetic and Crystallographic Transitions in the $α - {Mn}_{2} O_{3} - {Fe}_{2} O_{3}$ System
journal, November 1968

Evidence for triangular moment arrangements in MO · Mn2O3
journal, September 1959

The use of manganese dioxide as a heterogeneous catalyst for oxalic acid ozonation in aqueous solution
journal, April 1996

Structural, electronic, and magnetic properties of MnO
journal, June 2001

First-principles description of the valence charge states in rutile MnO2
journal, January 1997

First-principles DFT+U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane)
journal, August 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of ${Mn}_{3} O_{4}$
journal, November 1999

Determination of the Exchange Integrals in β-MnO ₂
journal, May 1971

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

Manganese Functionalized Silicate Nanoparticles as a Fenton-Type Catalyst for Water Purification by Advanced Oxidation Processes (AOP)
journal, December 2011

Characterization of manganese and iron oxides as combustion catalysts for propane and propene
journal, July 1998

Structure of α-Mn ₂ O ₃ , (Mn _0.983 Fe _0.017 ) ₂ O ₃ and (Mn _0.37 Fe _0.63 ) ₂ O ₃ and relation to magnetic ordering
journal, April 1971

Self-consistent tight-binding method for the prediction of magnetic spin structures in solids: Application to ${MnF}_{2}$ and ${MnO}_{2}$
journal, June 2001

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

Neutron Diffraction Study of the Magnetic Properties of the Series of Perovskite-Type Compounds $[(1 - x) La, x Ca] Mn O_{3}$
journal, October 1955

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Electronic ground state of MnO, FeO, CoO and NiO within the LSDA + U approximation
journal, November 1996

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

Powder Neutron Diffraction Study of Pyrolusite, β-MnO2
journal, January 1993

Mesoporous Crystalline β-MnO2—a Reversible Positive Electrode for Rechargeable Lithium Batteries
journal, March 2007

Synthesis of layered LiMnO2 as an electrode for rechargeable lithium batteries
journal, June 1996

$J$ dependence in the $LSDA + U$ treatment of noncollinear magnets
journal, December 2010

Magnetic properties of ${Mn}_{3}$ $O_{4}$ and a solution of the canted-spin problem
journal, July 1983

Propiedades magnéticas del sistema espinela Mg<sub>x</sub>Mn<sub>3-x</sub>O<sub>4</sub> (0 â‰¤ x â‰¤ 2) [Magnetic properties of the spinel system Mg_xMn_3-xO₄ (0 ≤ x ≤ 2)]
journal, June 2008

Magnetic Structure of Mn ₃ O ₄ by Neutron Diffraction
journal, March 1971

Aspects of the Li+ insertion into LixMn2O4 for 0<x<1
journal, October 1993

Nanorods of manganese oxides: Synthesis, characterization and catalytic application
journal, March 2006

Facile Controlled Synthesis of MnO ₂ Nanostructures of Novel Shapes and Their Application in Batteries
journal, March 2006

In situ synthesis of ultrafine β-MnO2/polypyrrole nanorod composites for high-performance supercapacitors
journal, January 2011

Antiferromagnetic Arrangements in Ferrites
journal, July 1952

Manganese oxides for lithium batteries
journal, January 1997

Formation and magnetic behaviour of manganese oxide nanoparticles
journal, March 2010

On the estimation of atomic charges by the X-ray method for some oxides and silicates
journal, November 1980

Magnetic structure of bixbyite $α$ -Mn $_{2}$ O $_{3}$ : A combined DFT $+ U$ and neutron diffraction study
journal, May 2013

Lithium insertion into manganese spinels
journal, April 1983

Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO
journal, October 1993

Selected-Control Hydrothermal Synthesis of α- and β-MnO ₂ Single Crystal Nanowires
journal, March 2002

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

Magnetic excitations and orbital physics in the ferrimagnetic spinels $Mn B_{2} O_{4}$ $(B = Mn, V)$
journal, February 2008

Density functional theory study of MnO by a hybrid functional approach
journal, July 2005

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Anomalous Magnetic Properties of MnO Nanoclusters
journal, October 2002

Manganese oxide nanocomposites with improved surface area prepared by one-pot surfactant route for electro catalytic and biosensor applications
journal, November 2009

Mesoporous β-MnO2 Air Electrode Modified with Pd for Rechargeability in Lithium-Air Battery
journal, January 2011

Incommensurate magnetic structure of $β - {MnO}_{2}$
journal, November 2003

Magnetic Properties of ${Mn}_{3}$ $O_{4}$ and the Canted Spin Problem
journal, September 1960

Noncubic Behavior of Antiferromagnetic Transition-Metal Monoxides with the Rocksalt Structure
journal, January 1999

Chemical synthesis and characterization of Mn3O4 thin films for supercapacitor application
journal, May 2010

α-MnO₂ Nanowires: A Catalyst for the O₂ Electrode in Rechargeable Lithium Batteries
journal, June 2008

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
journal, June 2009

Influence of Microstucture on the Charge Storage Properties of Chemically Synthesized Manganese Dioxide
journal, September 2002

A New Type of Antiferromagnetic Structure in the Rutile Type Crystal
journal, June 1959

Ab initio study of MnO and NiO
journal, August 1994

Optimized pseudopotentials
journal, January 1990

First-principles study of electronic and structural properties of CuO
journal, September 2011

Magnetic and Crystallographic Transitions in ${Sc}^{3 +}$ , ${Cr}^{3 +}$ , and ${Ga}^{3 +}$ Substituted ${Mn}_{2}$ $O_{3}$
journal, May 1970

Electronic spectrum of a helically Hund-coupled - MnO2
journal, April 2008

Neutron diffraction study of the magnetic structure of α-Mn2O3
journal, January 2004

3 V and 4 V lithium manganese oxide cathodes for rechargeable lithium batteries
journal, March 1995

Time-Dependent CO ₂ Sorption Hysteresis in a One-Dimensional Microporous Octahedral Molecular Sieve
journal, April 2012

Nanoporous metal/oxide hybrid electrodes for electrochemical supercapacitors
journal, February 2011

Crystalline and magnetic anisotropy of the 3 $d$ -transition metal monoxides MnO, FeO, CoO, and NiO
journal, September 2012

Highly Electrochemical Reaction of Lithium in the Ordered Mesoporosus β-MnO ₂
journal, November 2006

Mn3O4 commensurate and incommensurate magnetic structures
journal, March 1986

Influence of on-site Coulomb interaction U on properties of MnO(001)2 × 1 and NiO(001)2 × 1 surfaces
journal, February 2013

Canted antiferromagnetic and optical properties of nanostructures of Mn ₂ O ₃ prepared by hydrothermal synthesis
journal, November 2012

Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
journal, October 2010

Etude par effet Mossbauer du systeme Mn2−xFexO3 ∗ et transitions magnetiques dans Mn2O3 par diffraction neutronique
journal, January 1967

Growth of Manganese Oxide Nanoflowers on Vertically-Aligned Carbon Nanotube Arrays for High-Rate Electrochemical Capacitive Energy Storage
journal, September 2008

Importance of nonlinear core corrections for density-functional based pseudopotential calculations
journal, November 1999

Magnetic ordering and exchange effects in the antiferromagnetic solid solutions ${Mn}_{x} {Ni}_{1 - x} O$
journal, June 1983

Transport properties and magnetism of a helically Hund-coupled conductor: $β - {MnO}_{2}$
journal, February 2000

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

The magnetic structure of Mn ₃ O ₄ Hausmannite between 4.7K and Neel point, 41K
journal, January 1974

β-MnO2 as a cathode material for lithium ion batteries from first principles calculations
journal, January 2013

Crystallography and Domain Walls in Antiferromagnetic NiO Crystals
journal, September 1960

Electronic structure of MnO
journal, July 1991