scholarly journals Magnetism of NaFePO4 and related polyanionic compounds

2018 ◽  
Vol 20 (19) ◽  
pp. 13497-13507 ◽  
Author(s):  
Oier Arcelus ◽  
Sergey Nikolaev ◽  
Javier Carrasco ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Cathode Material ◽  
First Principles ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Realistic Model ◽  
Model Hamiltonian ◽  
Structure Calculations

The magnetic properties of NaFePO4, an important cathode material for Na-ion batteries, are investigated at the molecular level, by constructing and solving realistic model Hamiltonian, extracted from first-principles electronic structure calculations.

Giant contribution of the ligand states to the magnetic properties of the Cr2Ge2Te6 monolayer

2019 ◽  
Vol 21 (18) ◽  
pp. 9597-9604 ◽  
Author(s):  
Kangying Wang ◽  
Sergey Nikolaev ◽  
Wei Ren ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Molecular Level ◽  
Ferromagnetic Material ◽  
Electronic Structure Calculations ◽  
Two Dimensional ◽  
Structure Calculations

The magnetic properties of Cr2Ge2Te6, an important two-dimensional ferromagnetic material, are investigated at the molecular level by constructing and solving realistic models extracted from first-principles electronic structure calculations.

Large magnetic anisotropy in Co–Fe–Ni–N ordered structures: a first-principles study

2021 ◽  
Vol 34 (9) ◽  
pp. 095503
Author(s):  
Riyajul Islam ◽  
J P Borah
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Anisotropy ◽  
Detailed Analysis ◽  
First Principles ◽  
Cumulative Effect ◽  
Material Design ◽  
Electronic Structure Calculations ◽  
Ordered Structures ◽  
Structure Calculations

Abstract Material design of promising rare-earth free permanent magnet requires tailoring and controlling the intrinsic magnetic properties namely large saturation magnetization μ 0 M s, giant uniaxial magnetic anisotropy K u, and high Curie temperature T C. Based on first-principles electronic structure calculations, we present a detailed analysis for the intrinsic magnetic properties of Co x Fe1−x Ni and Co x Fe1−x NiN0.25 ordered structures. We predict an enhanced structural stability with improved K u ranging from 1.53–2.29 MJ m−3 for Co x Fe1−x NiN0.25 ordered structures, with the exception of CoNiN0.25 having planar anisotropy. Detailed analysis of the predicted large K u, based on perturbation theory and electronic structure calculations, is attributed to the cumulative effect of contribution from the increased tetragonal distortion and induced orbital distortion from the simultaneous Co substitution and interstitial N-doping. By tailoring the K u, we may create efficient and affordable PMs, bridging the gap between commonly used ferrite and high-performance Nd–Fe–B magnets.

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

scholarly journals First principles methods using CASTEP

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Stewart J. Clark ◽  
Matthew D. Segall ◽  
Chris J. Pickard ◽  
Phil J. Hasnip ◽  
Matt I. J. Probert ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Future Development ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Development Plans ◽  
Near Future ◽  
Structure Calculations

AbstractThe CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

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