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

Journal Article · · Journal of Physics. Conference Series
 [1];  [2];  [3]
  1. Industrial Univ. of Santander (Columbia); West Virginia University
  2. Industrial Univ. of Santander (Columbia)
  3. West Virginia Univ., Morgantown, WV (United States)
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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.

Research Organization:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Grant/Contract Number:
SC0016176
OSTI ID:
1594858
Journal Information:
Journal of Physics. Conference Series, Journal Name: Journal of Physics. Conference Series Vol. 1247; ISSN 1742-6588
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

References (11)

The magnetic properties of Fe(OH)2 journal March 1976
Hydrothermal preparation and low temperature magnetic properties of Mn(OH)2 journal April 1972
High-pressure behavior of β-Ni (OH)2—A Raman scattering study journal December 2001
Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles journal January 2018
Comparison of the nature of magnetism in α-Ni(OH)2 and β-Ni(OH)2 journal May 2010
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Metamagnetism and nanosize effects in the magnetic properties of the quasi-two-dimensional system β -Ni ( OH ) 2 journal November 2010
Dielectric, magnetic, and phonon properties of nickel hydroxide journal December 2011
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Magnetic Behaviours of a Random Magnet, Ni p Mg (1- p ) (OH 2 ) journal August 1975

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS