Ferromagnetism in Nd-doped ZnO nanowires and the influence of oxygen vacancies: ab initio calculations

2013 ◽  
Vol 15 (41) ◽  
pp. 17793 ◽  
Author(s):  
Qian Chen ◽  
Jinlan Wang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oxygen Vacancies ◽  
Zno Nanowires ◽  
Doped Zno

DEFECT FORMATION AND MAGNETIC PROPERTIES OF COPPER DOPED ZnO NANOWIRES

2012 ◽  
Vol 26 (13) ◽  
pp. 1250081 ◽  
Author(s):  
LI-BIN SHI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
Zno Nanowires ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Total Energies ◽  
Doped Zno ◽  
P Type

Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation energies, ionization energies and magnetic properties of copper doped ZnO nanowires (NW). It is found from formation energy calculation that n-type Cu-doped ZnO NW is non-FM and p-type Cu-doped ZnO NW could be FM. The results show that total energies of FM coupling are lower than those of AFM coupling for majority of 12 configurations, indicating that the FM coupling between Cu atoms is more stable than AFM coupling. The FM stability is interpreted by Cu 3d energy level coupling. In addition, zinc and oxygen vacancies affecting FM coupling is also discussed. It is found that FM coupling can be tuned by zinc and oxygen vacancies.

Neutron diffraction study and ab-initio calculations of nanostructured doped ZnO

2012 ◽  
Vol 536 ◽  
pp. 66-72 ◽  
Author(s):  
M. Bououdina ◽  
N. Mamouni ◽  
O.M. Lemine ◽  
A. Al-Saie ◽  
A. Jaafar ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Diffraction Study ◽  
Neutron Diffraction Study ◽  
Doped Zno

Stability Study of Mg and Al Doped and Co Doped ZnO Hydrides by Ab Initio Calculations

2012 ◽  
Vol 25 (6) ◽  
pp. 2025-2031 ◽  
Author(s):  
M. Abdellaoui ◽  
O. Mounkachi ◽  
A. El Kenz ◽  
M. Loulidi ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Stability Study ◽  
Doped Zno ◽  
Co Doped

The Oxygen Vacancies Correlated Ferromagnetism in Transition Metal-Doped ZnO Nanowires

2015 ◽  
Vol 51 (11) ◽  
pp. 1-4
Author(s):  
Yongjia Zhang ◽  
Ensi Cao ◽  
Changmin Shi ◽  
Jifan Hu
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancies ◽  
Zno Nanowires ◽  
Doped Zno ◽  
Metal Doped

Dynamic hyperfine interactions in 111In(111Cd)-doped ZnO semiconductor: PAC results supported by ab initio calculations

2012 ◽  
Vol 407 (16) ◽  
pp. 3121-3124 ◽  
Author(s):  
Emiliano L. Muñoz ◽  
Marcio E. Mercurio ◽  
Moacir R. Cordeiro ◽  
Luciano F.D. Pereira ◽  
Artur W. Carbonari ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hyperfine Interactions ◽  
Doped Zno ◽  
Zno Semiconductor
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