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Hybrid perovskites have been at the forefront of condensed-matter research, particularly, in context of device applications primarily in relation to applications in the field of solar cells. In this article, we demonstrate that several new functionalities may be added to the arsenal of hybrid perovskites, in terms of external stimuli driven spin transitions as well as piezochromism. As an example, we study dimethylammonium manganese formate (DMAMnF), a hybrid perovskite investigated quite extensively experimentally. We show by employing first-principles density-functional theory + U calculations with the aid of ab initio molecular dynamics calculations that DMAMnF shows temperature and pressure driven spin transitions from a low spin S=1/2 to a high spin S=5/2 state. This transition is accompanied by a hysteresis, and we find that this hysteresis and the transition temperature are quite close to room temperature, which is desirable for device applications particularly in memory, display, and switching devices. The operating pressure is a few gigapascals, which is accessible in standard laboratory settings. We find that the cooperative behavior showing up as hysteresis accompanying the transition is driven primarily by elastic interactions, assisted by magnetic superexchange between Mn atoms. Last but not least we demonstrate that the spin transition is associated with piezochromism which could also be important for applications.
|Fachzeitschrift||Physical Review Materials|
|Publikationsstatus||Veröffentlicht - Apr. 2022|
ASJC Scopus subject areas
- Werkstoffwissenschaften (insg.)
- Physik und Astronomie (sonstige)
Fields of Expertise
- Advanced Materials Science
- NAWI Graz
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- 1 Abgeschlossen
FWF - TOPOMAT - Ab-initio Zugänge zu topologischen Materiezuständen
1/11/14 → 31/10/22