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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 ¯3m1 space group.

Authors:
 [1];  [1];  [2]
+ Show Author Affiliations
  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); 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. https://doi.org/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. https://doi.org/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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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1088/1742-6596/1247/1/012046
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Works referenced in this record:

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Dielectric, magnetic, and phonon properties of nickel hydroxide
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