Structural, electronic, and magnetic properties of non-planar doping of BeO in graphene: a DFT study

2017 ◽  
Vol 41 (19) ◽  
pp. 10780-10789 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan ◽  
Muhammad Adnan Saqlain ◽  
Fernando Sato
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Magnetic Effect ◽  
Dft Study ◽  
Electronic And Magnetic Properties ◽  
Molecular Doping ◽  
Planar Doping

The non-planar molecular doping of BeO is more efficient in inducing a band gap relative to its planar doping with no magnetic effect realization.

scholarly journals Dumbbell configuration of silicon adatom defects on silicene nanoribbons

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Huynh Anh Huy ◽  
Quoc Duy Ho ◽  
Truong Quoc Tuan ◽  
Ong Kim Le ◽  
Nguyen Le Hoai Phuong
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Density Functional ◽  
Spin Moment ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Spin Degeneracy ◽  
Silicene Nanoribbons ◽  
Formation Energies

AbstractUsing density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials.

scholarly journals Electronic and magnetic properties of the [Ni(salophen)]: An experimental and DFT study

2018 ◽  
Vol 9 ◽  
pp. 27-33 ◽  
Author(s):  
Rodrigo A. Mendes ◽  
José Carlos Germino ◽  
Bruno R. Fazolo ◽  
Ericson H.N.S. Thaines ◽  
Franklin Ferraro ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Study ◽  
Electronic And Magnetic Properties

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.

DFT study on the electronic and magnetic properties of the Sr2FeNbO6 compound

2020 ◽  
Vol 23 ◽  
pp. 100844
Author(s):  
J.L. Rosas ◽  
J.M. Cervantes ◽  
J. León-Flores ◽  
E. Carvajal ◽  
J.A. Arenas ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Study ◽  
Electronic And Magnetic Properties

Electronic and magnetic properties of small Rh n Ca (n  = 1-9) clusters: A DFT study

2015 ◽  
Vol 116 (5) ◽  
pp. 346-356 ◽  
Author(s):  
Abdelhamid Soltani ◽  
Abdel-Ghani Boudjahem ◽  
Mohammed Bettahar
Keyword(s):  
Magnetic Properties ◽  
Dft Study ◽  
Electronic And Magnetic Properties

scholarly journals Modulating the electronic and magnetic properties of graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51546-51580 ◽  
Author(s):  
Salma Nigar ◽  
Zhongfu Zhou ◽  
Hao Wang ◽  
Muhammad Imtiaz
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Honeycomb Lattice ◽  
Electronic And Magnetic Properties ◽  
Single Sheet

Graphene, an sp2hybridized single sheet of carbon atoms organized in a honeycomb lattice, is a zero band gap semiconductor or semimetal.

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