First principles calculations of optoelectronic and magnetic properties of Co-doped and (Co, Al) co-doped ZnO

2020 ◽  
Vol 127 (6) ◽  
pp. 065707 ◽  
Author(s):  
Muhammad Sheraz Khan ◽  
Li-jie Shi ◽  
Bingsuo Zou
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno ◽  
Co Doped

Calculated magnetic properties of co-doped CdTe(V, P): First-principles calculations

2017 ◽  
Vol 13 ◽  
pp. 87-90 ◽  
Author(s):  
F. Goumrhar ◽  
L. Bahmad ◽  
O. Mounkachi ◽  
A. Benyoussef
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

2010 ◽  
Vol 154-155 ◽  
pp. 124-129
Author(s):  
Zhen Zhen Weng ◽  
Zhi Gao Huang ◽  
Wen Xiong Lin
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Exchange Interactions ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ferromagnetic Exchange ◽  
Ferromagnetic Ground State ◽  
Doped Zno ◽  
Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

Electronic Structures and Magnetic Properties in Ti-Doped ZnO

2013 ◽  
Vol 721 ◽  
pp. 308-311 ◽  
Author(s):  
Yi Fei Chen ◽  
Qing Gong Song ◽  
Rao Li
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Weak Ferromagnet ◽  
Ferromagnetic Ground State ◽  
Doped Zno

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Ti-doped ZnO. The results indicate that Ti doped ZnO prefers the ferromagnetic ground state and shows a metallic behavior. We found that Ti-doped ZnO is a weak ferromagnet and FM exchange interaction is short-ranged. In addition, it has been found that Ti atoms have a tendency of cluster together around O atoms.

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