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

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:
 [1];  [1];  [2]
  1. Industrial Univ. of Santander (Columbia)
  2. West Virginia Univ., Morgantown, WV (United States)
Publication Date:
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.
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.
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

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

  • Rall, James D.; Seehra, M. S.; Shah, N.
  • Journal of Applied Physics, Vol. 107, Issue 9
  • DOI: 10.1063/1.3358015

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

  • Enoki, Toshiaki; Tsujikawa, Ikuji
  • Journal of the Physical Society of Japan, Vol. 39, Issue 2
  • DOI: 10.1143/JPSJ.39.317

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

  • Treviño, P.; Garcia-Castro, A. C.; López-Moreno, S.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 26
  • DOI: 10.1039/C8CP02490A