Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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Half-metallicity of the bulk and (001) surface of NbFeCrAl and NbFeVGe Heusler compounds: a first-principles prediction

RSC Advances ◽

10.1039/c7ra05509a ◽

2017 ◽

Vol 7 (50) ◽

pp. 31707-31713 ◽

Cited By ~ 5

Author(s):

Y. Li ◽

G. D. Liu ◽

X. T. Wang ◽

E. K. Liu ◽

X. K. Xi ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Heusler Compounds ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory ◽

Electronic And Magnetic Properties

Using first-principles calculations based on density-functional theory, the structural, electronic and magnetic properties in the bulk and (001) surfaces of quaternary Heusler compounds NbFeCrAl and NbFeVGe are investigated.

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First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.754-755.766 ◽

2015 ◽

Vol 754-755 ◽

pp. 766-769

Author(s):

A. Chik ◽

S. Saad ◽

F. Che Pa ◽

C.K. Yeoh ◽

R.M. Zaki

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Magnetic Moments ◽

Perovskite Manganites ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

Author(s):

Yusheng Wang ◽

Nahong Song ◽

Min Jia ◽

Dapeng Yang ◽

Chikowore Panashe ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp03675b ◽

2017 ◽

Vol 19 (42) ◽

pp. 28928-28935 ◽

Cited By ~ 4

Author(s):

Ya Yang ◽

Jihua Zhang ◽

Shunbo Hu ◽

Yabei Wu ◽

Jincang Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Cation Vacancies ◽

First Principles Study

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

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Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684118500197 ◽

2018 ◽

Vol 07 (03) ◽

pp. 1850019 ◽

Cited By ~ 2

Author(s):

S. Belhachi ◽

S. Amari ◽

B. Bouhafs

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Magnetic Ordering ◽

First Principles Calculations ◽

Functional Theory ◽

The Density Functional Theory ◽

Indirect Band Gap

We present first-principles calculations of the structural, electronic and magnetic properties of Gd-doped [Formula: see text] based on the density functional theory within [Formula: see text] schemes. It is found that Gd atom favors substituting for Al site. Compared with undoped [Formula: see text], the Gd-doped [Formula: see text] has become an indirect band gap semiconductor of reduced band gap. The magnetic moment [Formula: see text] per molecule mainly comes from Gd ion with little contribution from the Ga, Al and N atoms. It is confirmed that the ferromagnetic configuration is stable for [Formula: see text]. It is found also that there is hybridization between the forbital of the Gd atom and the [Formula: see text] orbital of the N atom.

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The investigation on structural, electronic, elastic, adsorptive, catalytic and magnetic properties of precious metal materials via first-principles calculations based on density functional theory — a review

Journal of Micromechanics and Molecular Physics ◽

10.1142/s2424913020300017 ◽

2020 ◽

Vol 05 (02) ◽

pp. 2030001

Author(s):

Yunxuan Zhou ◽

Wei Yu ◽

Asim Khan ◽

Xiaoyu Chong ◽

Jing Feng

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

High Temperature ◽

First Principles ◽

Precious Metal ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Temperature Oxidation ◽

Metal Materials

The thermal, mechanical, catalytic and adsorptive properties, etc. are the key factors dominating the applied field of precious metal materials. High temperature alloys doped by precious metal elements have high strength, excellent room temperature, high temperature oxidation resistance and corrosion resistance, excellent in fatigue resistance, good long-term stability, which applies in many fields, such as industrial catalyst, coating materials and medical biological etc. The structural, electronic, elastic, adsorptive, catalytic and magnetic properties of the precious metal materials are summarized systemically via first-principles calculations based on density functional theory. Moreover, the density functional theory has been introduced which provided theoretical support for subsequent analysis. In this review, recent advances of calculating the electronic and mechanical properties of pure, binary and ternary precious metal materials via first-principles calculations methods are concluded comprehensively. Lastly, conclusion and outlook are assessed briefly to further refine calculation of precious metal materials and provided guidance for experiment and its application.

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Magnetic Properties of Off-Stoichiometric Ni-X-In (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by First-Principles Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.783-786.2419 ◽

2014 ◽

Vol 783-786 ◽

pp. 2419-2422

Author(s):

Jing Bai ◽

Jean M. Raulot ◽

Yu Dong Zhang ◽

Claude Esling ◽

Xiang Zhao ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Software Package ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

The Density Functional Theory

The magnetic properties of the off-stoichiometric Ni2XIn (X=Mn, Fe, Co) are systematically investigated by means of the first–principles calculations within the framework of the density functional theory (DFT) using the Vienna ab initio software package (VASP). The magnitude of the variation in the Ni moments is much larger than that of Mn in the defective Ni2XIn. The value of the Ni magnetic moment sensitively depends on the distance between Ni and X.

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Covalent nitrophenyl diazonium functionalized silicene for spintronics: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04953e ◽

2015 ◽

Vol 17 (27) ◽

pp. 17957-17961 ◽

Cited By ~ 8

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

First Principles Study

We predict some novel electronic and magnetic properties of a functionalized silicene sheet by nitrophenyl diazonium (NPD) using first-principles calculations in the framework of density functional theory with dispersion corrections.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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