scholarly journals Magnetic properties of silicene nanoribbons: A DFT study

AIP Advances ◽  
2017 ◽  
Vol 7 (6) ◽  
pp. 065004 ◽  
Author(s):  
Wenhao Liu ◽  
Jiming Zheng ◽  
Puju Zhao ◽  
Shuguang Cheng ◽  
Chongfeng Guo
Keyword(s):  
Magnetic Properties ◽  
Dft Study ◽  
Silicene Nanoribbons

Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups

2021 ◽  
Vol 520 ◽  
pp. 120310
Author(s):  
Marjan Abedi ◽  
Ray J. Butcher ◽  
Amir Nasser Shamkhali ◽  
Vojislav Spasojevic ◽  
Karrar Al-Ameed ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Macrocyclic Complex ◽  
Dft Study ◽  
Dinuclear Copper

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

Tetranuclear Copper(II) Complexes Bearing Cu4O6and Cu4O4Cores: Synthesis, Structure, Magnetic Properties, and DFT Study

2010 ◽  
Vol 2010 (5) ◽  
pp. 790-0798 ◽  
Author(s):  
Atanu Banerjee ◽  
Reena Singh ◽  
Pallab Mondal ◽  
Enrique Colacio ◽  
Kajal Krishna Rajak
Keyword(s):  
Magnetic Properties ◽  
Dft Study

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

Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by 585 defects

2019 ◽  
Vol 383 (30) ◽  
pp. 125869 ◽  
Author(s):  
Haixia Dong ◽  
Dangqi Fang ◽  
Baihua Gong ◽  
Yang Zhang ◽  
Erhu Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Silicene Nanoribbons

Mixed bridged dinuclear Ni(II) complexes: synthesis, structure, magnetic properties and DFT study

2008 ◽  
pp. 6539 ◽  
Author(s):  
Atanu Banerjee ◽  
Reena Singh ◽  
Deepak Chopra ◽  
Enrique Colacio ◽  
Kajal Krishna Rajak
Keyword(s):  
Magnetic Properties ◽  
Dft Study
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