First-Principles Calculation of the Effects of Carbon on Tetragonality and Magnetic Moment of BCC-Fe

Our first-principles calculation finds that only the Zn vacancy can induce a 1.0 μB magnetic moment in Er-doped ZnO, which comes from the unpaired 2p electrons at the ligand O atom and results in the room-temperature ferromagnetism property of ZnO.

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First-principles Calculation of Effects of Carbon on Tetragonality and Magnetic Moment in Fe–C System

ISIJ International ◽

10.2355/isijinternational.isijint-2015-276 ◽

2015 ◽

Vol 55 (11) ◽

pp. 2483-2491 ◽

Cited By ~ 10

Author(s):

Hideyuki Ohtsuka ◽

Van An Dinh ◽

Takahisa Ohno ◽

Kaneaki Tsuzaki ◽

Koichi Tsuchiya ◽

...

Keyword(s):

Magnetic Moment ◽

First Principles ◽

First Principles Calculation

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Cu-induced spin polarization in tris(8-hydroxyquinoline) aluminum

International Journal of Modern Physics B ◽

10.1142/s0217979215420102 ◽

2015 ◽

Vol 29 (25n26) ◽

pp. 1542010

Author(s):

Huimin Yuan ◽

Fenggong Wang ◽

Feng Jiang ◽

Wanfeng Xie ◽

Xijian Zhang ◽

...

Keyword(s):

Electron Transfer ◽

Spin Polarization ◽

Magnetic Moment ◽

First Principles ◽

First Principles Calculation ◽

Structural Distortion ◽

Related Phenomenon ◽

Metal Free ◽

Magnetic Metal ◽

Strong Spin

Cu-induced spin polarization in tris(8-hydroxyquinoline) aluminum [Formula: see text] has been studied by first-principles calculation. The entanglement between an electron transfer from Cu to [Formula: see text] and a structural distortion of the [Formula: see text] molecule gives rise to a strong spin polarization in this originally nonmagnetic molecule [Formula: see text]. The calculated total magnetic moment mainly resides on the [Formula: see text] molecule [Formula: see text], while that on Cu is moderate [Formula: see text]. The finding of a spin polarization induced by the nonmagnetic element Cu is helpful for understanding of spin-related phenomenon in [Formula: see text] and potentially enabling future magnetic-metal-free organic spintronics.

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Effect of strain on the magnetism of Fe-doped MoTe2 monolayer

Modern Physics Letters B ◽

10.1142/s0217984919503044 ◽

2019 ◽

Vol 33 (25) ◽

pp. 1950304 ◽

Cited By ~ 1

Author(s):

Murong Zhang ◽

Xiaojun Wang ◽

Xin Wang ◽

Ying Wang ◽

Mingyan Wei ◽

...

Keyword(s):

Density Of States ◽

Magnetic Moment ◽

First Principles ◽

Tensile Strain ◽

Compressive Strain ◽

First Principles Calculation ◽

Biaxial Strain

First-principles calculation has been performed to investigate the effect of strain on the magnetic moment of Fe-doped MoTe2 monolayer. Our results show that the Fe-doped MoTe2 monolayer is semiconductor with the magnetic moment of 2.037 [Formula: see text]. By analyzing the density of states, we find that the magnetic moment is mainly contributed by the Fe atom. When the biaxial strain is applied along the layer, the results show that the magnetic moment is almost unchanged when the compressive strain is under 5% and tensile strain is under 7%. However, as the strain increases, the magnetic moment decreases to almost zero with compressive strain larger than 7%, and the magnetic moment begins to increase with the tensile strain larger than 8%, which indicates the different effects of compressive strain and tensile strain on the magnetism of Fe-doped MoTe2.

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First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2

Applied Mathematics and Nonlinear Sciences ◽

10.2478/amns.2021.2.00109 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Chong Sun ◽

Zhengang Shi ◽

Wenjie Fu ◽

Linhao Zhang ◽

Han Li ◽

...

Keyword(s):

Band Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Energy Gap ◽

Population Analysis ◽

Decisive Role ◽

Nanocrystalline Alloy ◽

State Density ◽

First Principles Calculation

Abstract Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure, magnetic moment, density of state, elastic constant and population analysis of Fe80Si10Nb6B2Cu2 are calculated. The calculation results show that the Fe-based nanocrystalline alloy of this composition has a stable structure, strong resistance to deformation, high hardness and is an alloy with good flexibility. The energy band structure of spin-up and spin-down is basically the same, and the energy gap is 0 eV, showing metallicity. The asymmetry of the electronic state density between the spin-up and spin-down states indicates that the alloy is ferromagnetic, with a magnetic moment of 84.15 μ; the Fe element plays a decisive role in the magnetic properties of this alloy.

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Electronic and magnetic control in fully-hydrogenated boron nitride

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963361750033x ◽

2017 ◽

Vol 16 (04) ◽

pp. 1750033 ◽

Cited By ~ 2

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.

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The Structure and Magnetic Moment Study of Fe–Si–Al by First-Principles Calculation

IEEE Transactions on Magnetics ◽

10.1109/tmag.2015.2434940 ◽

2015 ◽

Vol 51 (11) ◽

pp. 1-4

Author(s):

Yin Cui ◽

Gang Li ◽

Nan Zhang ◽

Xin Wang ◽

Jiangliang Xie ◽

...

Keyword(s):

Magnetic Moment ◽

First Principles ◽

First Principles Calculation

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First-principles study on the magnetic properties of IB group transition metal-doped MoS2

Modern Physics Letters B ◽

10.1142/s0217984921410025 ◽

2021 ◽

pp. 2141002

Author(s):

Duo Wang ◽

Lu Yang ◽

Jianan Cao

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Defect Formation ◽

Single Layer ◽

Energy Difference ◽

First Principles Calculation ◽

Orbital Theory ◽

Impurity Atoms

In this paper, a first-principles calculation method based on density functional theory is used to study the effect of substitutional doping of Au, Ag, and Cu at Mo site on the magnetic properties of the single-layer MoS2 system. It is found that the Au, Ag, and Cu-doped systems can all exhibit ferromagnetic properties at room temperature. The calculation of defect formation energy and hybrid orbital theory confirms that the system can exist stably. After comparing the energy difference, it is concluded that the magnetic properties of the doped system are more stable in the spin-polarized state. The magnetic moment contributed by impurity atoms is limited. The Mo and S atoms near the impurity atoms are induced by the impurity atoms, and the magnetic moment of the system is mainly produced by this method. There is a ferromagnetic coupling between impurity atoms and surrounding Mo atoms.

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