Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

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

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):

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

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

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

10.1039/c9cp05984a ◽

2020 ◽

Vol 22 (4) ◽

pp. 2498-2508 ◽

Cited By ~ 2

Author(s):

Lingling Yu ◽

Shoutian Sun ◽

Xiang Ye

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Period Length ◽

Ribbon Width ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

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

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):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

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.

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):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Heusler Compounds ◽

Half Metallicity ◽

Functional Theory ◽

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.

Intrinsic magnetism and electronic structure of graphene-like Be3C2 nanoribbons and their Si, Ge analogues: a computational study

Journal of Materials Chemistry C ◽

10.1039/c7tc03619a ◽

2017 ◽

Vol 5 (41) ◽

pp. 10728-10736 ◽

Cited By ~ 6

Author(s):

Yi Ding ◽

Yanli Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Systematic Study ◽

First Principles ◽

Computational Study ◽

Utilizing first-principles calculations, we perform a systematic study on the electronic and magnetic properties of recently proposed graphene-like Be3C2 nanostructures.

A DFT Study of Electronic and Magnetic Properties of Cr2O3 using Spin-Polarized Approach

International Journal of Computational Physics Series ◽

10.29167/a1i1p91-96 ◽

2018 ◽

Vol 1 (1) ◽

pp. 91-96

Author(s):

Abeer E. Aly ◽

D. P. Rai

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Exchange Correlation ◽

Electronic And Magnetic Properties ◽

The Density Functional Theory ◽

Spin Polarized ◽

Correlation Approximation

The study of Cr2O3 magneto-electric material, particularly, the profound understanding of its antiferro-magnetic, is vital for its spintronics applications. In this paper, we present a study on electronic and magnetic properties of Cr2O3 crystal using the first-principles calculations based on the density functional theory. For more accurate results, additional Hubbard (U) parameter has been employed to GGA as well. Our calculated results are homogeneous with available experimental measurements. Results show the effects produced by GGA+U method upon the electronic and magnetic features of the material. We prove that, the spherically symmetric GGA+U approach for exchange correlation approximation portray is a superior depiction of electronic and magnetic properties of Cr2O3.

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

10.1039/c4cp04953e ◽

2015 ◽

Vol 17 (27) ◽

pp. 17957-17961 ◽

Cited By ~ 8

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

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.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

MRS Proceedings ◽

10.1557/proc-384-535 ◽

1995 ◽

Vol 384 ◽

Author(s):

Zhi-Qiang Li ◽

Yuichi Hashi ◽

Jing-Zhi Yu ◽

Kaoru Ohno ◽

Yoshiyuki Kawazoe

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Magnetic Moments ◽

Functional Formalism ◽

Rhodium Clusters ◽

Spin Polarized ◽

Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.