Polar metallic behavior of strained antiperovskites ACNi3 (A=Mg,Zn, and Cd) from first principles

Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba

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    16 Citations (Scopus)

    Abstract

    Stable structures of metallic antiperovskites ACNi3(A=Mg,Zn, and Cd) under epitaxial strain are explored using first-principles lattice dynamics calculations. Although the ground states of ACNi3 are cubic nonpolar phases without structural distortion, transitions to polar phases are predicted to arise in these compounds under compressive strain while maintaining metallic states. In particular, the polar phase of MgCNi3 would be attainable with moderate strain of a few percent. The polar distortions are considered to be generated by the enhancement of the hybridization between C 2p and Ni 3d states, which is a mechanism analogous to that of the previously discovered polar metal CeSiPt3.

    Original languageEnglish
    Article number125004
    JournalPhysical Review Materials
    Volume2
    Issue number12
    DOIs
    Publication statusPublished - Dec 26 2018

    All Science Journal Classification (ASJC) codes

    • Materials Science(all)
    • Physics and Astronomy (miscellaneous)

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