Diphenoxo-Bridged NiIILnIIIDinuclear Complexes as Platforms for Heterotrimetallic (LnIIINiII)2RuIIISystems with a High-Magnetic-Moment Ground State: Synthesis, Structure, and Magnetic Properties

2012 ◽  
Vol 51 (13) ◽  
pp. 7010-7012 ◽  
Author(s):  
María A. Palacios ◽  
Antonio J. Mota ◽  
José Ruiz ◽  
Mikko M. Hänninen ◽  
Reijo Sillanpää ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Ground State ◽  
High Magnetic Moment

Theoretical Studies of the Structural, Electronic and Magnetic Properties of the CoFeCeZ (Z = P, As and Sb) Quaternary Heusler Alloys

SPIN ◽  
2019 ◽  
Vol 10 (01) ◽  
pp. 2050002 ◽  
Author(s):  
F. N. Gharbi ◽  
I. E. Rabah ◽  
M. Rabah ◽  
H. Rached ◽  
D. Rached ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Heusler Alloys ◽  
Ferromagnetic Phase ◽  
Full Potential ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Lmto Method ◽  
High Magnetic Moment

In this paper, we investigate the structural, electronic and magnetic properties of CoFeCrZ ([Formula: see text], As,Sb) quaternary Heusler alloy, using the first-principles full potential linear muffin-tin orbital (FP-LMTO) method within the spin gradient generalized approximation (GGA) for the exchange and correlation potential. Our results demonstrate that in ferromagnetic phase, the all alloys CoFeCrZ are stable in type-1 configuration and are half-metallic ferromagnets (HMF) with gaps of 0.99[Formula: see text]eV, 0.57[Formula: see text]eV and 0.70[Formula: see text]Ev, respectively. The obtained negative formation energy shows that CoFeCrZ alloys have strong structural stability. The calculated total magnetic moment, [Formula: see text] for all alloys exhibit Slater-Pauling rule, [Formula: see text]. At zero pressure, the three alloys shown 100% spin-polarization at Fermi–level [Formula: see text] with high Curie temperatures [Formula: see text]. Our calculation indicate also that the half-metallicity and high magnetic moment of CoFeCrP, CoFeCrAs and CoFeCrSb are robust against the lattice compression (up to 7.80%, 5.40% and 11%, respectively). On the basis of these results, it is suggested that the CoFeCrZ Heusler could be suitable for spintronics devices applications.

Effect of Li interstitials on magnetic properties of V-doped LiZnAs

2020 ◽  
Vol 34 (15) ◽  
pp. 2050160
Author(s):  
Manfu Wang ◽  
Hualong Tao ◽  
Yao Liang ◽  
Yan Cui ◽  
Shimin Liu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Ground State ◽  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations ◽  
The Stability

First-principle calculations were performed to study electronic structures and magnetic properties of V-doped LiZnAs, as well as the effect of Li interstitial. The results showed that the magnetism origin of V-doped LiZnAs could be explained by [Formula: see text]–[Formula: see text] hybridization and the ferromagnetic (FM) state of the system was the ground state. The introduction of Li interstitials increased the distance between V and As atoms, which impaired the hybridization of V-[Formula: see text] and As-[Formula: see text]. As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.

Electronic and magnetic control in fully-hydrogenated boron nitride

2017 ◽  
Vol 16 (04) ◽  
pp. 1750033 ◽  
Author(s):  
Yuan You
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Magnetic Materials ◽  
Magnetic Moment ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculation ◽  
Magnetic Control ◽  
Charge Redistribution ◽  
Electronic And Magnetic Properties

We investigate the effects of vacancies on the electronic and magnetic properties in fully-hydrogenated boron nitride sheet by performing first-principles calculation. Our results reveal that this sheet fosters magnetic materials with finite magnetic moment under certain vacancies. This phenomenon can be explained by the charge redistribution in which the unpaired electrons in bands determine the magnitude of magnetic moment and thus the ground state of the systems. The magnetic moment can be tuned from 0 to 2 by introducing different vacancies. This picture explicitly demonstrates that the type of vacancy plays an important role in determining nonmagnetic or magnetic materials of fully-hydrogenated boron nitride sheet, indicating their functionalities and possible applications in spintronics.

scholarly journals First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

2016 ◽  
Vol 3 (1) ◽  
pp. 89 ◽  
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

<p>Electronic and magnetic properties of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> 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 La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>. 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 μ<sub>B</sub> per unit cell for La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>.</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 89-96</p>

A Single Step Synthesis By Mechanical Alloying and Characterization of Nanostructured Fe2B of High Magnetic Moment

2021 ◽  
Author(s):  
Telem Şimşek ◽  
Barış Avar ◽  
Tuncay Şimşek ◽  
Buğra Yıldız ◽  
Arun K. Chattopadhyay ◽  
...  
Keyword(s):  
Mechanical Alloying ◽  
Magnetic Moment ◽  
Single Step ◽  
High Magnetic Moment

WANG–LANDAU SIMULATION ON THERMODYNAMIC AND MAGNETIC PROPERTIES OF HONEYCOMB LATTICE

2011 ◽  
Vol 25 (26) ◽  
pp. 3435-3442
Author(s):  
XIAOYAN YAO
Keyword(s):  
Magnetic Field ◽  
Monte Carlo Simulation ◽  
Magnetic Properties ◽  
Free Energy ◽  
Magnetic Susceptibility ◽  
Magnetic Property ◽  
Ground State ◽  
Antiferromagnetic Order ◽  
Honeycomb Lattice ◽  
Antiferromagnetic Ising Model

Wang–Landau algorithm of Monte Carlo simulation is performed to understand the thermodynamic and magnetic properties of antiferromagnetic Ising model on honeycomb lattice. The internal energy, specific heat, free energy and entropy are calculated to present the thermodynamic behavior. For magnetic property, the magnetization and magnetic susceptibility are discussed at different temperature upon different magnetic field. The antiferromagnetic order is confirmed to be the ground state of the system, and it can be destroyed by a large magnetic field.

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