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学者姓名：翁臻臻
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Abstract ：
Using the first-principles calculation, we explore the interfacial characteristics of ZnO monolayer on the Cu(111) surface with and without oxygen vacancy. It is found that electrons transfer from the Cu substrate towards the ZnO monolayer and the different position of O atoms relative to the Cu surface determine the interfacial interaction and then turn a flat graphitic ZnO monolayer into an asymmetrical dumpling structure. The oxygen vacancy is not only the result of substrate stabilisation effect but also strengthen the interfacial interaction to make charge transfer mechanism and dumpling effect dominant to the compression effect, thus resulting in an overall increase of Cu work function and the decreasing of potential step. [GRAPHICS] .
Keyword ：
Cu(111) Cu(111) First-principle First-principle oxygen vacancy oxygen vacancy work function work function ZnO ZnO
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| GB/T 7714 | Weng, Zhenzhen , Zhang, Caixia , Huang, Zhigao . Effect of oxygen vacancy on Cu(111)/ZnO interface [J]. | MOLECULAR PHYSICS , 2019 , 118 (4) . |
| MLA | Weng, Zhenzhen 等. "Effect of oxygen vacancy on Cu(111)/ZnO interface" . | MOLECULAR PHYSICS 118 . 4 (2019) . |
| APA | Weng, Zhenzhen , Zhang, Caixia , Huang, Zhigao . Effect of oxygen vacancy on Cu(111)/ZnO interface . | MOLECULAR PHYSICS , 2019 , 118 (4) . |
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The electronic structure and formation energies of defect in Cr-doped ZnO are investigated by the first-principles calculations. The dopant Cr atom and native defects (O vacancy, Zn vacancy, and Zn interstitial) at different charge states are considered. The calculated results indicate that the substitutive Cr in the oxidation state of +3 and the neutral Zn vacancy in the ZnO: Cr sample is the most favorable defect complex to maintain a high stability of ferromagnetic order. Therefore, a p-type ZnO: Cr prepared under O-rich condition could have a higher Curie temperature. The p-d hybridization and the itinerant d-characteristic n-type carriers are suggested to mediate the long range ferromagnetic exchange interaction between Cr atoms. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4727951]
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| GB/T 7714 | Weng, Z. Z. , Huang, Z. G. , Lin, W. X. . Magnetism of Cr-doped ZnO with intrinsic defects [J]. | JOURNAL OF APPLIED PHYSICS , 2012 , 111 (11) . |
| MLA | Weng, Z. Z. 等. "Magnetism of Cr-doped ZnO with intrinsic defects" . | JOURNAL OF APPLIED PHYSICS 111 . 11 (2012) . |
| APA | Weng, Z. Z. , Huang, Z. G. , Lin, W. X. . Magnetism of Cr-doped ZnO with intrinsic defects . | JOURNAL OF APPLIED PHYSICS , 2012 , 111 (11) . |
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Using first-principles density functional calculations, we have investigated the electronic structures of Ti-doped ZnO (Ti is in 4+ oxidation state) with and without oxygen vacancy. The ferromagnetic property is identified in the presence of oxygen vacancy despite Ti being nonmagnetic in its natural phase. The ferromagnetism originates from the charge transferring from donor derived-defect band to unoccupied Ti-3d states and the hybridization between Ti-3d and O-2p band near the Fermi level. On increasing the oxygen vacancy concentration, a transition from a long-ranged magnetic order to a short-ranged interaction is found and the oxygen vacancies prefer to distribute non-uniformly in Ti-doped ZnO. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
Keyword ：
Ferromagnetism Ferromagnetism First-principle First-principle Oxygen vacancy Oxygen vacancy Ti-doped ZnO Ti-doped ZnO
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| GB/T 7714 | Weng, Zhenzhen , Huang, Zhigao , Lin, Wenxiong . First-principles study of ferromagnetism in Ti-doped ZnO with oxygen vacancy [J]. | PHYSICA B-CONDENSED MATTER , 2012 , 407 (4) : 743-747 . |
| MLA | Weng, Zhenzhen 等. "First-principles study of ferromagnetism in Ti-doped ZnO with oxygen vacancy" . | PHYSICA B-CONDENSED MATTER 407 . 4 (2012) : 743-747 . |
| APA | Weng, Zhenzhen , Huang, Zhigao , Lin, Wenxiong . First-principles study of ferromagnetism in Ti-doped ZnO with oxygen vacancy . | PHYSICA B-CONDENSED MATTER , 2012 , 407 (4) , 743-747 . |
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The influence of oxygen vacancy on the magnetism of Co-doped ZnO has been investigated by the first-principles calculations. It is suggested that oxygen vacancy and its location play crucial roles on the magnetic properties of Co-doped ZnO. The exchange coupling mechanism should account for the magnetism in Co-doped ZnO with oxygen vacancy and the oxygen vacancy is likely to be close to the Co atom. The oxygen vacancy (doping electrons) might be available for carrier mediation but is localized with a certain length and can strengthen the ferromagnetic exchange interaction between Co atoms
Keyword ：
Co-doped ZnO Co-doped ZnO ferromagnetism ferromagnetism oxygen vacancy oxygen vacancy
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| GB/T 7714 | Weng Zhen-Zhen , Zhang Jian-Min , Huang Zhi-Gao et al. Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO [J]. | CHINESE PHYSICS B , 2011 , 20 (2) . |
| MLA | Weng Zhen-Zhen et al. "Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO" . | CHINESE PHYSICS B 20 . 2 (2011) . |
| APA | Weng Zhen-Zhen , Zhang Jian-Min , Huang Zhi-Gao , Lin Wen-Xiong . Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO . | CHINESE PHYSICS B , 2011 , 20 (2) . |
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Abstract ：
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. © (2011) Trans Tech Publications, Switzerland.
Keyword ：
Density functional theory Density functional theory Electronic structure Electronic structure Exchange interactions Exchange interactions Ferromagnetic materials Ferromagnetic materials Ferromagnetism Ferromagnetism Oxygen Oxygen Oxygen vacancies Oxygen vacancies Zinc oxide Zinc oxide
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| GB/T 7714 | Weng, Zhenzhen , Huang, Zhigao , Lin, Wenxiong . First-principles study on Co-doped ZnO with oxygen vacancy [C] . 2011 : 124-129 . |
| MLA | Weng, Zhenzhen et al. "First-principles study on Co-doped ZnO with oxygen vacancy" . (2011) : 124-129 . |
| APA | Weng, Zhenzhen , Huang, Zhigao , Lin, Wenxiong . First-principles study on Co-doped ZnO with oxygen vacancy . (2011) : 124-129 . |
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The blocking temperature (T(B)) of the ferromagnetic and antiferromagnetic mixed films has been studied by Monte Carlo method. T(B) is found in the simulation, which is discussed with the energy of system and the spin configuration. The calculated results indicate that T(B) may be produced in the antiferromagnetic coupling system with small number of spins. The effect of little external field and the value of x on T(B) are also considered. It is found that T(B) increases with decreasing little external field and the value of x.
Keyword ：
Antiferromagnetic Antiferromagnetic Blocking Temperature Blocking Temperature Mixed Magnetic Films Mixed Magnetic Films Monte Carlo Monte Carlo
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| GB/T 7714 | Weng, Zhenzhen , Huang, Zhigao . Study on the Blocking Temperature of Mixed Magnetic Films by Monte Carlo Simulation [J]. | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY , 2009 , 9 (2) : 1640-1643 . |
| MLA | Weng, Zhenzhen et al. "Study on the Blocking Temperature of Mixed Magnetic Films by Monte Carlo Simulation" . | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 9 . 2 (2009) : 1640-1643 . |
| APA | Weng, Zhenzhen , Huang, Zhigao . Study on the Blocking Temperature of Mixed Magnetic Films by Monte Carlo Simulation . | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY , 2009 , 9 (2) , 1640-1643 . |
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