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

Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba

    研究成果: ジャーナルへの寄稿学術誌査読

    16 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    論文番号125004
    ジャーナルPhysical Review Materials
    2
    12
    DOI
    出版ステータス出版済み - 12月 26 2018

    !!!All Science Journal Classification (ASJC) codes

    • 材料科学(全般)
    • 物理学および天文学(その他)

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