NDLI: First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites

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First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites

Content Provider	MDPI
Author	Jo, ão N. Gonçalves Phillips, Anthony E. Li, Wei Stroppa, Alessandro
Copyright Year	2020
Description	We report a first-principles study of hybrid organic–inorganic perovskites with formula $[A]Cu(H_{2}POO)_{3}$ (A = triazolium (Trz) and guanidinium (Gua), and H_{2}$POO^{−}$ = hypophosphite), and $[HIm]Cu(HCO_{2})_{3}$ (HIm = imidazolium cation, $HCO2-$ = formate). The triazolium hypophosphite and the formate have been suggested as possible ferroelectrics. We study the fully relaxed structures with different magnetic orderings and possible phonon instabilities. For the [Trz]Cu hypophosphite, the Trz cation is shown to induce large octahedral distortions due to the Jahn-Teller effect, with Cu-O long-bond ordering along two perpendicular directions, which is correlated with antiferromagnetic ordering and strongly one-dimensional. We find that the structure is dynamically stable with respect to zone-center distortions, but instabilities appear along high symmetry lines in the Brillouin zone. On the other hand, for the [HIm]Cu formate, large octahedral distortions are found, with large Cu-O bonds present in half of the octahedra, in this case along a single direction, and correspondingly, the magnetism is almost two-dimensional.
Starting Page	1129
e-ISSN	20734352
DOI	10.3390/cryst10121129
Journal	Crystals
Issue Number	12
Volume Number	10
Language	English
Publisher	MDPI
Publisher Date	2020-12-11
Access Restriction	Open
Subject Keyword	Crystals Inorganic Chemistry Hybrid Organic-inorganic Perovskite Hypophosphite Formate Low-dimensional Magnetism
Content Type	Text
Resource Type	Article

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