DFT Study on Metamagnetics β-M(OH)2 (M = Mn, Fe, Co, Ni)

doi:10.1088/1742-6596/1247/1/012046

Title: DFT Study on Metamagnetics β-M(OH) ₂ ( M = Mn, Fe, Co, Ni)

Abstract

First-principles calculations have been carried out in order to analyze the structural, vibrational, and magnetic properties in the A-type antiferromagnetic (AFM) -M(OH) ₂ metal transition hydroxides. Theoretical results demonstrate a quasi layer-by-layer magnetic behavior with strong ferromagnetic (FM) interactions in the intralayer plane and weak AFM behavior between the interlayer. This behavior corresponds to an A-type AFM behavior for - M(OH) ₂ ( M = Mn, Fe, Co, and Ni) with energy differences around 3.0 meV with respect to the FM state. Structural analysis reveal a clear influence of Van der Waals (VdW) interactions in the stabilization of the phase giving high accuracy in lattice parameter when compared to experimental findings. Qualitative analysis of the magnetic exchange interactions reveals a higher exchange intralayer interaction for M = Ni, and higher exchange or dipolar interlayer interactions for M = Mn. Vibrational analysis, in the M = Ni case, demonstrate a correct IR and Raman modes assignments according to experimental results on the P ¯3 m1 space group.

Authors:

Garcia-Castro, A. C. ^[1]; Ospina, R. ^[1]; Romero, A. H. ^[2]

Industrial Univ. of Santander (Columbia)
West Virginia Univ., Morgantown, WV (United States)

Publication Date:: 2019-06-01

Research Org.:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)

OSTI Identifier:: 1594858

Grant/Contract Number:: SC0016176; ACI-1053575; OAC-1740111

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Conference Series

Additional Journal Information:: Journal Volume: 1247; Journal ID: ISSN 1742-6588

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Garcia-Castro, A. C., Ospina, R., and Romero, A. H. DFT Study on Metamagnetics β-M(OH)2 (M = Mn, Fe, Co, Ni).  United States: N. p., 2019. 
        Web.  doi:10.1088/1742-6596/1247/1/012046.

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                    Garcia-Castro, A. C., Ospina, R., & Romero, A. H. DFT Study on Metamagnetics β-M(OH)2 (M = Mn, Fe, Co, Ni).  United States.  doi:10.1088/1742-6596/1247/1/012046.

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                    Garcia-Castro, A. C., Ospina, R., and Romero, A. H. Sat .  
        "DFT Study on Metamagnetics β-M(OH)2 (M = Mn, Fe, Co, Ni)".  United States.  doi:10.1088/1742-6596/1247/1/012046.  https://www.osti.gov/servlets/purl/1594858.

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@article{osti_1594858,

  title        = {DFT Study on Metamagnetics β-M(OH)2 (M = Mn, Fe, Co, Ni)},

  author       = {Garcia-Castro, A. C. and Ospina, R. and Romero, A. H.},

  abstractNote = {First-principles calculations have been carried out in order to analyze the structural, vibrational, and magnetic properties in the A-type antiferromagnetic (AFM) -M(OH)2 metal transition hydroxides. Theoretical results demonstrate a quasi layer-by-layer magnetic behavior with strong ferromagnetic (FM) interactions in the intralayer plane and weak AFM behavior between the interlayer. This behavior corresponds to an A-type AFM behavior for -M(OH)2 (M = Mn, Fe, Co, and Ni) with energy differences around 3.0 meV with respect to the FM state. Structural analysis reveal a clear influence of Van der Waals (VdW) interactions in the stabilization of the phase giving high accuracy in lattice parameter when compared to experimental findings. Qualitative analysis of the magnetic exchange interactions reveals a higher exchange intralayer interaction for M = Ni, and higher exchange or dipolar interlayer interactions for M = Mn. Vibrational analysis, in the M = Ni case, demonstrate a correct IR and Raman modes assignments according to experimental results on the P ¯3m1 space group.},

  doi          = {10.1088/1742-6596/1247/1/012046},

  journal      = {Journal of Physics. Conference Series},

  number       = ,

  volume       = 1247,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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Works referenced in this record:

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Physical Chemistry Chemical Physics, Vol. 20, Issue 26
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Similar Records

Title: DFT Study on Metamagnetics β-M(OH) 2 ( M = Mn, Fe, Co, Ni)

Abstract

Citation Formats

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

Dielectric, magnetic, and phonon properties of nickel hydroxide journal, December 2011

Metamagnetism and nanosize effects in the magnetic properties of the quasi-two-dimensional system β -Ni ( OH ) 2 journal, November 2010

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

High-pressure behavior of β-Ni (OH)2—A Raman scattering study journal, December 2001

Projector augmented-wave method journal, December 1994

Comparison of the nature of magnetism in α-Ni(OH)2 and β-Ni(OH)2 journal, May 2010

Hydrothermal preparation and low temperature magnetic properties of Mn(OH)2 journal, April 1972

Magnetic Behaviours of a Random Magnet, Ni p Mg (1- p ) (OH 2 ) journal, August 1975

The magnetic properties of Fe(OH)2 journal, March 1976

Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles journal, January 2018

Title: DFT Study on Metamagnetics β-M(OH) ₂ ( M = Mn, Fe, Co, Ni)

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

Dielectric, magnetic, and phonon properties of nickel hydroxide
journal, December 2011

Metamagnetism and nanosize effects in the magnetic properties of the quasi-two-dimensional system β -Ni ( OH ) 2
journal, November 2010

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

High-pressure behavior of β-Ni (OH)2—A Raman scattering study
journal, December 2001

Projector augmented-wave method
journal, December 1994

Comparison of the nature of magnetism in α-Ni(OH)2 and β-Ni(OH)2
journal, May 2010

Hydrothermal preparation and low temperature magnetic properties of Mn(OH)2
journal, April 1972

Magnetic Behaviours of a Random Magnet, Ni p Mg (1- p ) (OH 2 )
journal, August 1975

The magnetic properties of Fe(OH)2
journal, March 1976

Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles
journal, January 2018