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:
-
- Industrial Univ. of Santander (Columbia)
- 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.
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
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.
@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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