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The Third-Order Elastic Moduli and Debye Temperature of SrFe2As2 and BaFe2As2: a First-Principles Study

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Abstract

The second- and third-order elastic constants of SrFe2As2 and BaFe2As2 with tetragonal structure are investigated by the first-principles methods combined with homogeneous deformation theory. The effective second-order elastic constants are obtained from the second- and third-order elastic constants for SrFe2As2 and BaFe2As2. Based on the effective second-order elastic constants, the phase stabilities and the Debye temperature of SrFe2As2 and BaFe2As2 have been investigated. It is predicted that SrFe2As2 and BaFe2As2 with tetragonal structure are not mechanically stable above 12.70 and 14.28 GPa, respectively, which agree with the available experimental and theoretical values.

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Acknowledgments

This work is supported by the Natural Science Foundation of China (51661013, 11564019, 51601146) and Project supported by program for Innovation Team Building at institutions of higher education in Chongqing (CXTDX201601034).

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Correspondence to Yufeng Wen.

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Wen, Y., Wu, D., Cao, R. et al. The Third-Order Elastic Moduli and Debye Temperature of SrFe2As2 and BaFe2As2: a First-Principles Study. J Supercond Nov Magn 30, 1749–1756 (2017). https://doi.org/10.1007/s10948-017-4006-8

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  • DOI: https://doi.org/10.1007/s10948-017-4006-8

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