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.

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.

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.

scholarly journals Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution

2019 ◽  
Vol 21 (37) ◽  
pp. 21070-21083 ◽  
Author(s):  
Asadollah Bafekry ◽  
Saber Farjami Shayesteh ◽  
Francois M. Peeters
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Topological Defects ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Electronic And Magnetic Properties

Using first-principles calculations the effects of topological defects, vacancies, Stone–Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated.

Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

2018 ◽  
Vol 32 (31) ◽  
pp. 1850348
Author(s):  
Xiao-Qin Feng ◽  
Hong-Xia Lu ◽  
Jian-Ming Jia ◽  
Chang-Shun Wang
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

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.

First-principles study on the electronic and magnetic properties of hydrogenated CdS nanosheets

2011 ◽  
Vol 109 (9) ◽  
pp. 094304 ◽  
Author(s):  
Chang-wen Zhang ◽  
Shi-shen Yan ◽  
Pei-ji Wang ◽  
Ping Li ◽  
Fu-bao Zheng
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic And Magnetic Properties ◽  
First Principles Study
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