The magneto-electronic, mechanical, structural, transport, and optoelectronic attributes of A2FeB′F6 (A = K, Na: B′ = Ag, Au) fluoroperovskites: Spin-polarized calculations
Source abstract
Abstract
Magnetic perovskites are significant for their applications in advanced spintronic devices due to their unique magnetic and electronic properties. This study comprehensively addresses the spin-polarized computations on the electromagnetic, optoelectronic, structural, mechanical, and thermoelectric characteristics of A2FeB′F6(A = K, Na: B′ = Ag, Au). The Fe atoms participated majorly to achieve a large magnetic moment of 5.0µB. Spin-up levels for all perovskites show an insulating character with large bandgap, while spin-down states exhibit semiconductor character with an indirect bandgap (Г–W) of 1.93 eV, 1.46 eV, and 1.95 eV for K2FeAgF6, K2FeAuF6, and Na2FeAgF6, respectively. Mechanical traits characterized brittleness for K2FeAuF6and ductility for K2FeAgF6and Na2FeAgF6. A variety of optical attributes are computed to judge their performance from the practical point of view. The transport parameters are also determined for both spin levels, which shows high electrical conductivities and ZT values in both spin levels.Graphical Abstract
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Inorganic Chemistry and Materials · Magnetic and transport properties of perovskites and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (77)
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