Hydrogen induced room-temperature ferromagnetism in Co-doped ZnO： first-principles and Monte Carlo study

The structural stability, vibrational and magnetic properties of hydrogen doped ZnO：Co have been studied by first-principles calculations based on density functional theory. Bond-center （BC） sites were identified to be most stable sites for hydrogen, the corresponding vibrational frequencies includi...

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Bibliographic Details
Published in:Chinese science bulletin 2014-09, Vol.59 (26), p.3232-3238
Main Authors: Zhang, Jian-Min, Chen, Zhigao, Zhong, Kehua, Xu, Guigui, Huang, Zhigao
Format: Article
Language:English
Subjects:
Bonding
Chemistry/Food Science
cobalt
Computer simulation
Curie temperature
Density functional theory
Earth Sciences
Electronics
Engineering
Humanities and Social Sciences
hydrogen
Life Sciences
Magnetic properties
Mathematical analysis
Monte Carlo method
Monte Carlo methods
multidisciplinary
Physics
Science
Science (multidisciplinary)
temperature
zinc oxide
室温
氢
氧化锌
第一原理计算
第一性原理
蒙特卡罗法
钴掺杂
铁磁性
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Summary:The structural stability, vibrational and magnetic properties of hydrogen doped ZnO：Co have been studied by first-principles calculations based on density functional theory. Bond-center （BC） sites were identified to be most stable sites for hydrogen, the corresponding vibrational frequencies including anharmonic contributions were calculated. Its magnetic properties were investigated as well. The calculated results reveal that hydrogen could induce the change of electronic transfer, leading to a decrease of magnetic moment. However, the magnetic coupling between Co atoms is greatly strengthen. The results simulated by Monte Carlo method indicate that hydrogen can induce the Curie temperature to increase from 200 to 300 K.
ISSN:1001-6538
1861-9541
DOI:10.1007/s11434-014-0413-4