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Nonlinear Elastic Properties of Superconducting Antiperovskites MNNi3 (M =Zn, Cd, Mg, Al, Ga, and In) from First Principles

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Abstract

We present theoretical studies for the third-order elastic constants (TOECs) of superconducting antiperovskites MNNi 3 (M = Zn, Cd, Mg, Al, Ga, and In) using the density functional theory (DFT) and homogeneous deformation method. From the nonlinear least-square fitting, the elastic constants are extracted from a polynomial fit to the calculated strain-energy data. Calculated second-order elastic constants (SOECs) are compared with the previous theoretical calculations, and a very good agreement was found. The nonlinear effects often play an important role when the finite strains are larger than approximately 2.5 %. Besides, we have computed the pressure derivatives of SOECs and provided rough estimations for the Grüneisen constants of long-wavelength acoustic modes by using the calculated TOECs.

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Acknowledgements

The work is supported by the Natural Science Foundation of China (11104361), State Key Laboratory of Coal Mine Disaster Dynamics and Control in Chongqing University (2011DA105287FW201210) and the Fundamental Research Funds for the Central Universities (CDJZR14328801).

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Authors and Affiliations

  1. Institute for Structure and Function, Chongqing University, 401331, Chongqing, People’s Republic of China

    Lili Liu, Xiaozhi Wu & Rui Wang

  2. Physical Sciences and Engineering Division, KAUST, Thuwal, 23955-6900, Kingdom of Saudi Arabia

    Liyong Gan

  3. College of Materials Science and Engineering, Chongqing University, 400044, Chongqing, People’s Republic of China

    Xiaozhi Wu & Qunyi Wei

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  1. Lili Liu
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  2. Xiaozhi Wu
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Correspondence to Xiaozhi Wu.

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Liu, L., Wu, X., Wang, R. et al. Nonlinear Elastic Properties of Superconducting Antiperovskites MNNi3 (M =Zn, Cd, Mg, Al, Ga, and In) from First Principles. J Supercond Nov Magn 27, 1851–1859 (2014). https://doi.org/10.1007/s10948-014-2567-3

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