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Interplay of the doped Ge atoms and the N vacancies with the negative thermal expansion of M3(Cu1−x Ge x )N1−y

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Abstract

The giant negative thermal expansion (NTE) found in the anti-perovskite manganese nitride could be controlled by the content of the doped Ge and the vacancies of N. In this paper, the origin of such a tunable thermal expansion behavior is systematically studied. Our calculations indicate that the doped Ge atoms enhance the NTE property of the compound, and the existing N vacancies have a weak influence on the NTE property. Furthermore, the change of the exchange parameters between Mn ions with the content of the doped Ge as well as with the N vacancies in the compound is revealed, from which the relative stabilities of different magnetic phases in the concerned compounds can be explained.

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Acknowledgements

This work is supported by the University of Science and Technology of China, National Science Foundation of China (Grant No. NSFC10974184). B.C. Pan is grateful for the support of the National Basic Research Program of China (2009CB939901). The super-computational center at USTC supported our computations.

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Authors and Affiliations

  1. Department of Physics, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China

    B. Y. Qu, H. Y. He & B. C. Pan

  2. Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China

    B. C. Pan

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  1. B. Y. Qu
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  2. H. Y. He
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Correspondence to B. C. Pan.

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Qu, B.Y., He, H.Y. & Pan, B.C. Interplay of the doped Ge atoms and the N vacancies with the negative thermal expansion of M3(Cu1−x Ge x )N1−y . Appl. Phys. A 114, 785–791 (2014). https://doi.org/10.1007/s00339-013-7650-2

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