The Ground State Structures and Magnetic Properties of ZrnNi (n=1-9) Clusters from First Principles Calculation

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

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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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First-principles calculation of the electronic and magnetic properties of Nd2Fe17−xMx (M=Si, Ga) solid solutions

Journal of Applied Physics ◽

10.1063/1.362303 ◽

1996 ◽

Vol 79 (8) ◽

pp. 5545 ◽

Cited By ~ 15

Author(s):

Ming-Zhu Huang ◽

W. Y. Ching

Keyword(s):

Magnetic Properties ◽

Solid Solutions ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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First-principles calculation of the effects of partial alloy disorder on the static and dynamic magnetic properties ofCo2MnSi

Physical Review B ◽

10.1103/physrevb.95.094425 ◽

2017 ◽

Vol 95 (9) ◽

Cited By ~ 18

Author(s):

B. Pradines ◽

R. Arras ◽

I. Abdallah ◽

N. Biziere ◽

L. Calmels

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Alloy Disorder

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FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

International Journal of Modern Physics B ◽

10.1142/s0217979205031018 ◽

2005 ◽

Vol 19 (15n17) ◽

pp. 2380-2385 ◽

Cited By ~ 3

Author(s):

BAOLIN WANG ◽

DALING SHI ◽

XIAOSHUANG CHEN ◽

GUANGHOU WANG ◽

JIJUN ZHAO

Keyword(s):

Genetic Algorithm ◽

Electronic Properties ◽

Atomic Structure ◽

Ground State ◽

First Principles ◽

Cluster Size ◽

Aluminum Clusters ◽

Structural And Electronic Properties ◽

Ground State Structures ◽

Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

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Effective modulating the electronic and magnetic properties of VI3 monolayer: A first-principles calculation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.115079 ◽

2021 ◽

pp. 115079

Author(s):

Hui-min Guo ◽

Xu-li Wang ◽

Min Zhang ◽

Ye-hui Zhang ◽

Jin Lv ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Magnetic Properties

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Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

International Journal of Modern Physics B ◽

10.1142/s0217979219502540 ◽

2019 ◽

Vol 33 (22) ◽

pp. 1950254 ◽

Cited By ~ 2

Author(s):

Zhi Li ◽

Zhen Zhao ◽

Qi Wang ◽

Tong-Tong Shi

Keyword(s):

Magnetic Properties ◽

Ground State ◽

First Principles ◽

Steel Industry ◽

Population Analysis ◽

Total Spin ◽

Spontaneous Generation ◽

Mulliken Population ◽

Electronic And Magnetic Properties ◽

Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

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