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dc.contributor.authorLiu, Lili
dc.contributor.authorWu, Xiaozhi
dc.contributor.authorWang, Rui
dc.contributor.authorGan, Liyong
dc.contributor.authorWei, Qunyi
dc.date.accessioned2015-08-03T11:54:24Z
dc.date.available2015-08-03T11:54:24Z
dc.date.issued2014-05-22
dc.identifier.issn15571939
dc.identifier.doi10.1007/s10948-014-2567-3
dc.identifier.urihttp://hdl.handle.net/10754/563556
dc.description.abstractWe 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. © 2014 Springer Science+Business Media New York.
dc.description.sponsorshipThe 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).
dc.publisherSpringer Nature
dc.subjectAnderson-Grüneisen parameter
dc.subjectEffective elastic constants
dc.subjectElastic properties
dc.subjectFirst principles
dc.titleNonlinear elastic properties of superconducting antiperovskites MNNi 3 (M =Zn, Cd, Mg, Al, Ga, and In) from first principles
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Superconductivity and Novel Magnetism
dc.contributor.institutionInstitute for Structure and Function, Chongqing University, 401331 Chongqing, China
dc.contributor.institutionCollege of Materials Science and Engineering, Chongqing University, 400044 Chongqing, China
kaust.personGan, Liyong
dc.date.published-online2014-05-22
dc.date.published-print2014-08


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