Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study

10.26434/chemrxiv.11889030 ◽

2020 ◽

Author(s):

Daniel Pope ◽

Aurora Clark ◽

Micah Prange ◽

Kevin Rosso

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Cluster Expansion ◽

Ground State ◽

Density Functional ◽

Configuration Model ◽

Electronic Density ◽

Functional Theory ◽

Lattice Constants ◽

Subsequent Calculation

<div> <div> <div> The iron oxyhydroxide lepidocrocite (γ-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest is the ground state and finite temperature magnetic order, and the subsequent impact this has upon crystal properties. The magnetic properties, investigated in this work are governed primarily through superexchange interactions, and have been calculated using density functional theory and cluster expansion methods. Quantification of these exchange terms has facilitated the determination of the ground state magneto-crystalline structure and subsequent calculation of its lattice constants, elastic moduli, cohesive enthalpy, and electronic density of states. Further, using a collinear magnetic configuration model, the magnetic heat capacity versus temperature has been studied and the N ́eel temperature obtained. </div> </div> </div>

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AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Con(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT

International Journal of Modern Physics C ◽

10.1142/s0129183111016336 ◽

2011 ◽

Vol 22 (04) ◽

pp. 359-369

Author(s):

M. SAMAH ◽

B. MOULA

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Ground State ◽

Density Functional ◽

Magnetic Moments ◽

Stability Study ◽

Ab Initio Study ◽

Functional Theory ◽

The Stability ◽

Magic Cluster

The lowest-energy geometric and isomers of freestanding Co n clusters (n = 2 - 10) and their corresponding magnetic moments have been studied using the Siesta code based on pseudopotential density-functional theory. The calculated results show that there are many isomers near the ground state. Different isomers hold different magnetic moment. The stability study shows that among the investigated clusters, the hexamer one is the most stable and is the magic cluster. Dissociation channels energy are also studied.

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Ab Initio Calculations of Electronic and Magnetic Properties of AlMnO3 Perovskite Manganites

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.754-755.757 ◽

2015 ◽

Vol 754-755 ◽

pp. 757-761

Author(s):

Abdullah Chik ◽

S. Saad ◽

Cheow Keat Yeoh ◽

R.M. Zaki ◽

F. Che Pa

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Ground State ◽

Density Functional ◽

Covalent Bonding ◽

Perovskite Manganites ◽

Functional Theory ◽

Cubic Crystal ◽

Energy Approximation

The electronic structure of the perovskite manganites AlMnO3cubic crystal was presented. The calculations were made within density functional theory and PBE exchange correlations energy approximation. It was found that the crystal exhibit covalent bonding between Mn and O with superexchange mechanism. At groundstate, AlMnO3stabilizes in antiferromagnetic structure with semi metallic like nature at the ground state.

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Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method

Scientific Reports ◽

10.1038/s41598-019-56537-1 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 2

Author(s):

L. Mikaeilzadeh ◽

A. Tavana ◽

F. Khoeini

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Band Structure ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Band Inversion ◽

Topological State ◽

Antiferromagnetic Ground State

AbstractIn this works, we study the electronic structure and magnetic properties of the Pr-Ni-Bi half-Heusler systems based on density functional theory. We use the σ GGA + U scheme to consider the effects of on-site electron-electron interactions. Results show that in contrast to the rough estimation of the total magnetic moment of the unit cell, based on the Slater-Pauling behavior in the half-Heusler systems, this system has an antiferromagnetic ground state because of the localized Pr-f electrons. By increasing the magnitude of the effective U parameter, band-inversion occurs in the band structure of this system, which shows the possibility of topological state occurrence.

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Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study

Journal of Applied Physics ◽

10.1063/5.0009300 ◽

2020 ◽

Vol 128 (10) ◽

pp. 103906

Author(s):

Daniel J. Pope ◽

Aurora E. Clark ◽

Kevin M. Rosso ◽

Micah P. Prange

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Cluster Expansion ◽

Density Functional ◽

Functional Theory

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Chapter 3 Density functional theory of the ground-state magnetic properties of rare earths and actinides

Handbook of Magnetic Materials ◽

10.1016/s1567-2719(05)80044-7 ◽

1993 ◽

pp. 139-230 ◽

Cited By ~ 22

Author(s):

M.S.S. Brooks ◽

Borje Johansson

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Rare Earths ◽

Ground State ◽

Density Functional ◽

Functional Theory

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Structure stability and magnetic properties of WnH2 (n =7–12) clusters

International Journal of Modern Physics B ◽

10.1142/s0217979215501842 ◽

2015 ◽

Vol 29 (27) ◽

pp. 1550184 ◽

Cited By ~ 3

Author(s):

Xiang-Yu Zheng ◽

Xiu-Rong Zhang ◽

Ling-Ling Zhang ◽

Gao-Kang Hu

Keyword(s):

Magnetic Properties ◽

Ground State ◽

Density Functional ◽

Structure Stability ◽

Density Of State ◽

Generalized Gradient ◽

Electronic Density ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

Ground State Structures

In this paper, the structure and magnetic properties of WnH2 (n = 7–12) clusters have been systematically investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The result indicates that the ground state structures of WnH2 clusters are generated when H2 dissociative adsorbed on the atop site of Wn clusters. W8H2 and W[Formula: see text]H2 clusters are found to be more stable than other clusters. The adsorption abilities of Wn clusters are related to W–H bond length, adsorption energy and the charge transfer between H and W clusters as well as the electronic density of state.

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First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

Journal of Nepal Physical Society ◽

10.3126/jnphyssoc.v3i1.14448 ◽

2016 ◽

Vol 3 (1) ◽

pp. 89 ◽

Cited By ~ 1

Author(s):

Shalika Ram Bhandari ◽

Ram Kumar Thapa ◽

Madhav Prasad Ghimire

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Charge Transfer ◽

Magnetic Moment ◽

Ground State ◽

First Principles ◽

Density Functional ◽

Dft Calculation ◽

Functional Theory ◽

Electronic And Magnetic Properties

Electronic and magnetic properties of La4Ba2Cu2O10 had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La4Ba2Cu2O10 is found to have a ferromagnetic (FM) ground state. The material undergo charge-transfer type insulator to Mott-Hubbard type insulator transition which happens due to strong correlation in La-4f and Cu-3d states. Our results show that the 3d electrons of Cu hybridize strongly with O-2p states near the Fermi level giving rise to the insulating state of La4Ba2Cu2O10. Our study suggests that the enhanced magnetic moment is a result of itinerant exchange rather than the exchange interaction involving individual ions of Cu atoms. The total magnetic moment calculated in the present studies is 2 μB per unit cell for La4Ba2Cu2O10.Journal of Nepal Physical Society Vol.3(1) 2015: 89-96

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