Electronic structure, magnetic properties, and mixed valence character of Ce2
Ni3
Si5
 from first principles calculations

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.

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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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The Electronic Structure and Magnetic Properties of Transition Metal Anti-sites-Doped ZnO: the First-Principles Calculations

Journal of Superconductivity and Novel Magnetism ◽

10.1007/s10948-015-3136-0 ◽

2015 ◽

Vol 28 (10) ◽

pp. 3065-3068 ◽

Cited By ~ 4

Author(s):

Xue-ling Lin ◽

Feng-chun Pan ◽

Huan-ming Chen

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

First Principles Calculations ◽

Doped Zno

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First-principles calculations of the electronic structure and magnetic properties of the IrFe3N nitride

physica status solidi (b) ◽

10.1002/pssb.200402065 ◽

2004 ◽

Vol 241 (13) ◽

pp. 2923-2927 ◽

Cited By ~ 4

Author(s):

C. Paduani

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations

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Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽

10.1039/c7ra08579f ◽

2017 ◽

Vol 7 (69) ◽

pp. 43521-43530 ◽

Cited By ~ 8

Author(s):

Qingxiao Zhou ◽

Weiwei Ju ◽

Xiangying Su ◽

Yongliang Yong ◽

Xiaohong Li ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Adsorption Energy ◽

Geometric Structure ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study ◽

Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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First principles calculations of electronic structure and magnetic properties of UCuSb2

Computational Materials Science ◽

10.1016/j.commatsci.2013.07.049 ◽

2014 ◽

Vol 81 ◽

pp. 402-409 ◽

Cited By ~ 3

Author(s):

M. Werwiński ◽

A. Szajek ◽

J.A. Morkowski

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations

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Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

MRS Proceedings ◽

10.1557/proc-801-bb2.5 ◽

2003 ◽

Vol 801 ◽

Author(s):

D.J. Singh ◽

M. Gupta

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Parent Compound ◽

Laves Phase ◽

Lattice Expansion ◽

First Principles Calculations ◽

Electronic And Magnetic Properties

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.

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Electronic structure and magnetic properties in C-doped BaTiO3: A first-principles calculations

Acta Physica Sinica ◽

10.7498/aps.61.247102 ◽

2012 ◽

Vol 61 (24) ◽

pp. 247102

Author(s):

Tan Xing-Yi ◽

Chen Chang-Le ◽

Jin Ke-Xin ◽

Gao Yan-Jun

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations

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Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

Modern Physics Letters B ◽

10.1142/s021798491950074x ◽

2019 ◽

Vol 33 (07) ◽

pp. 1950074

Author(s):

Bin Yang ◽

Zhinan Li ◽

Fanghui Zhu ◽

Liwu Jiang ◽

Chuan-Hui Zhang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Martensitic Transformation ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloy ◽

Theoretical Calculations ◽

Text Structure ◽

Dft Study ◽

First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

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