In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 23, No. 33 ( 2021), p. 18221-18226
Abstract:
In general, hydrostatic pressure can suppress electrical polarization, instead of creating and/or enhancing polarization like strain engineering. Here, a combination of first-principles calculations and CALYPSO crystal structures prediction is used to point out that hydrostatic pressure applied on antiperovskite MgCNi 3 can stabilize polarization with metallicity, and thus a polar metal can exist under high pressure. Strikingly, the metallic polar phase of MgCNi 3 exhibits an original linear–cubic coupling between polar and nonpolar modes, resulting in an asymmetrical double-well when the polarization is switched. Moreover, another novel phase of MgCNi 3 under high pressure possesses an enhanced hardness stemming from a robust s–s electrons interaction of an unexpected C–C bond, rather than typical sp 3 orbital hybridization. These discoveries open new routes to design superhard materials and polar metals.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2021
detail.hit.zdb_id:
1476283-3
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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