TY - JOUR
T1 - Polar metallic behavior of strained antiperovskites ACNi3 (A=Mg,Zn, and Cd) from first principles
AU - Mochizuki, Yasuhide
AU - Kumagai, Yu
AU - Akamatsu, Hirofumi
AU - Oba, Fumiyasu
N1 - Publisher Copyright:
© 2018 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
PY - 2018/12/26
Y1 - 2018/12/26
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevMaterials.2.125004
DO - 10.1103/PhysRevMaterials.2.125004
M3 - Article
AN - SCOPUS:85060589362
SN - 2475-9953
VL - 2
JO - Physical Review Materials
JF - Physical Review Materials
IS - 12
M1 - 125004
ER -