H-impurity induced high-temperature ferromagnetism in Co-doped ZnO |
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Authors: | En-Zuo Liu Jin-Fang Liu Yan He JZ Jiang |
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Institution: | a International Center for New-Structured Materials (ICNSM), Zhejiang University, Hangzhou 310027, PR China b Laboratory of New-Structured Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, PR China |
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Abstract: | Through first-principles total-energy calculations, the effect of H-impurity on the magnetic properties of Co-doped ZnO is studied. Instead of an antibonding location, a bond-centered location of Co-O is the most stable location for isolated H in Co-doped ZnO with a strong bond with oxygen which results in the Co neighbor displaced from the host site to form a Co dimer with the other Co. At the most stable position, due to the strong hybridization between the H-impurity states and the Co 3d-t2g minority spin states at the Fermi level in the gap, H-impurity can mediate a strong short-ranged and long-ranged ferromagnetic spin-spin interaction between neighboring Co atoms. Results based on first-principles total-energy calculations show that H-impurity is a very effective agent that can make Co-doped ZnO process high-temperature ferromagnetism. |
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Keywords: | H-impurity Co-doped ZnO Ferromagnetism Diluted magnetic semiconductors |
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