First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 (M = Cr, Mn, Fe, Co, or Ni)

2018 ◽  
Vol 13 (5) ◽  
Author(s):  
Xin-Long Dong ◽  
Kun-Hua Zhang ◽  
Ming-Xiang Xu
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study

First-principles study of B doping effect on the electronic structure and magnetic properties of γ-graphyne

2015 ◽  
Vol 589 ◽  
pp. 662-668 ◽  
Author(s):  
Jiangni Yun ◽  
Zhiyong Zhang ◽  
Junfeng Yan ◽  
Wu Zhao
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Study ◽  
B Doping

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.

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.

Electronic structure and magnetic properties of Cu-doped SnO2from first-principles study

2009 ◽  
Vol 246 (7) ◽  
pp. 1652-1655 ◽  
Author(s):  
Chang-wen Zhang ◽  
Hong Kao ◽  
Jian-min Dong ◽  
Ping Li
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study

Graphene sheet with periodic vacancy: A first principles study

2021 ◽  
Author(s):  
Deepti Maikhuri ◽  
Jaiparkash Jaiparkash ◽  
Haider Abbas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Graphene Sheet ◽  
First Principles ◽  
Density Functional ◽  
Computational Analysis ◽  
Functional Theory ◽  
First Principles Study

Abstract We present a comprehensive first-principles study of the electronic structure of graphene sheet with periodic vacancy. We report the structural, electronic, and magnetic properties of the graphene sheet with periodic vacancy that possess 48 C & 28 H atoms. Computational analysis based on density functional theory predicts that the periodic vacancy can modulate the properties of graphene sheet. Results show that periodic vacancies lead to the manipulation of band gap & could be utilized to tailor the electronic properties of the sheet. Also, it is found that, the graphene sheet with periodic vacancy is non-magnetic in nature.

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.

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