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.

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).

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 structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Magnetism and hybrid improper ferroelectricity in LaMO3/YMO3 superlattices

2019 ◽  
Vol 21 (36) ◽  
pp. 20132-20136 ◽  
Author(s):  
Pengxia Zhou ◽  
Shuaihua Lu ◽  
Chuanfu Li ◽  
Chonggui Zhong ◽  
Zhiyun Zhao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of perovskite LaMO3/YMO3 superlattices (M = Cr, Mn, Co and Ni).

Tuning intrinsic ferromagnetic and anisotropic properties of the Janus VSeS monolayer

2020 ◽  
Vol 8 (38) ◽  
pp. 13286-13296
Author(s):  
Mahsa Abdollahi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
2D Materials ◽  
High Curie Temperature ◽  
First Principles Calculations ◽  
Ferromagnetic Properties ◽  
Anisotropic Properties ◽  
Electronic And Magnetic Properties ◽  
New Class

Motivated by the intrinsic ferromagnetic properties and high Curie temperature of V-based Janus dichalcogenide monolayers as a new class of 2D materials, we investigated the structural, electronic and magnetic properties of the Janus VSeS monolayer by first-principles calculations.

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