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

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
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.

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

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
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).

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

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
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.

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

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.

ELECTRONIC AND MAGNETIC PROPERTIES OF SILICENE AND SILICANE NANORIBBONS

2013 ◽  
Vol 02 (02) ◽  
pp. 1350011 ◽  
Author(s):  
KAI LI ◽  
ANNA SHIN HWA LEE ◽  
YONG-WEI ZHANG ◽  
HUI PAN
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Magnetic Moments ◽  
Ground States ◽  
Band Gaps ◽  
Metastable States ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
Silicene Nanoribbons

In this paper, first-principles calculations are carried out to study the electronic and magnetic properties of silicene and silicane nanoribbons, with and without H -passivation at the edges. We predict that the armchair nanoribbons are nonmagnetic and semiconducting. Interestingly, the band gaps of armchair silicene nanoribbons show oscillating behavior as the ribbon width increases. When their edges are passivated with H atoms, However, the oscillating phase is reversed. The zigzag nanoribbons are anti-ferromagnetic and semiconducting in their ground states, except that the zigzag silicane nanoribbons with edges passivated by H atoms are nonmagnetic. The zigzag silicane nanoribbons with bare edges show the highest magnetic moments in their ground states. The band gaps of zigzag nanoribbons in their ground states decrease with the increment of width. The metastable states of zigzag silicene nanoribbons are ferromagnetic and metallic. The zigzag silicane nanoribbons with bare edges are ferromagnetic and semiconducting in their metastable states. The silicene/silicane nanoribbons with attractive functions, which are achievable by edge engineering or external fields, may be applied to spintronic technologies and nanodevices.

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

2017 ◽  
Vol 19 (42) ◽  
pp. 28928-28935 ◽  
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.

First-principles study of the electronic and magnetic properties of the spin-ladder iron oxide Sr3Fe2O5

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 10126-10131
Author(s):  
Xianfeng Hao ◽  
Yuanhui Xu ◽  
Shanshan Liu ◽  
Jing Wang ◽  
Faming Gao
Keyword(s):  
Magnetic Properties ◽  
Iron Oxide ◽  
High Spin ◽  
First Principles ◽  
Spin Ladder ◽  
The Novel ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Square Planar

The electronic and magnetic properties in the novel spin-ladder iron oxide Sr3Fe2O5, containing the unusual square-planar coordination around high-spin Fe2+ cations, are investigated via first principles calculations.

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

2017 ◽  
Vol 5 (41) ◽  
pp. 10728-10736 ◽  
Author(s):  
Yi Ding ◽  
Yanli Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Systematic Study ◽  
First Principles ◽  
Computational Study ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

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

scholarly journals Investigation of strain and doping on the electronic properties of single layers of C6N6 and C6N8: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27743-27751 ◽  
Author(s):  
Asadollah Bafekry ◽  
Chuong V. Nguyen ◽  
Abbas Goudarzi ◽  
Mitra Ghergherehchi ◽  
Mohsen Shafieirad
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study

Using first-principles calculations, we explore the effects of atom doping and strain on the structural, electronic, and magnetic properties of C6N6 and C6N8 monolayers.

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

2015 ◽  
Vol 17 (27) ◽  
pp. 17957-17961 ◽  
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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