Hetero-crystal, a layer-building intermetallics: case studies of the 1144-phase TM-phosphides AB(TM)4P4 (TM=Fe, Ru, Co, Ni)

  • The discovery of the 1144-phase, e.g. CaKFe4As4, creates opportunities to build novel intermetallics with alternative stacking of two parent compounds. Here we formalize the idea and introduce a concept, namely hetero-crystals (HC), to describe a unique class of bulk crystalline solids with such A-B stacking (including 1144-phases and beyond). HC generalizes hetero-structures from few-layer or thin-film semi-conductors to bulk intermetallics. We illustrate the HC concept with the example of 1144-phases. Theoretically, four families of phosphides \textit{AB}(TM)4P4 (TM=Fe, Ru, Co, Ni) are investigated by first-principles calculations, wherein configurational, vibrational and electronic degrees of freedom are considered. It predicts a variety of stable 1144-phases (especially Ru- and Fe-phosphides). Stability rules are found and structural/electronic properties are discussed. Experimentally, we synthesize high-purity CaKRu4P4 as a proof of principle example of such a HC. The synthetic method is simple and can be applied to other HC. Moreover, HC alludes to a new strategy to explore complex multi-component compounds, facilitated by a new phase diagram coordinated by collective descriptors.

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Metadaten
Author:Boqun SongORCiD, Mingyu XuORCiD, Vladislav BorisovORCiD, Olena PalasyukORCiD, Cai-Zhuang WangORCiDGND, Roser ValentíORCiDGND, Paul C. CanfieldORCiD, Kai-Ming HoORCiDGND
URN:urn:nbn:de:hebis:30:3-824702
URL:https://arxiv.org/abs/2103.15344v1
DOI:https://doi.org/10.48550/arXiv.2103.15344
ArXiv Id:http://arxiv.org/abs/2103.15344v1
Parent Title (English):arXiv
Publisher:arXiv
Document Type:Preprint
Language:English
Date of Publication (online):2021/03/29
Date of first Publication:2021/03/29
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2024/02/20
Issue:2103.15344 Version 1
Edition:Version 1
Page Number:14
HeBIS-PPN:516154982
Institutes:Physik / Physik
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
Sammlungen:Universitätspublikationen
Licence (German):License LogoCreative Commons - Namensnennung 4.0