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

2015 ◽  
Vol 28 (10) ◽  
pp. 3065-3068 ◽  
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

The magnetic and optical properties of 3d transition metal doped SnO2 nanosheets

RSC Advances ◽  
2015 ◽  
Vol 5 (31) ◽  
pp. 24306-24312 ◽  
Author(s):  
Yong Feng ◽  
Wei-Xiao Ji ◽  
Bao-Jun Huang ◽  
Xin-lian Chen ◽  
Feng Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Metal Doped

Based on first-principles calculations, we study the electronic structure, magnetic properties and optical properties of transition metal atom doped SnO2NSs.

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.

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).

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