First-principles insights into magneto-electronic and thermoelectric correlations in Fe- and Mn-doped Cs 2 SnI 6 vacancy-ordered double perovskites
Abstract
as promising candidates for lead-free, environmentally stable materials in photovoltaics, spintronics, and thermoelectric energy conversion. The predictions stem from first-principles DFT+U calculations focusing on qualitative trends. The validation of these predictions experimentally, as well as the consideration of spin-orbit coupling, are, however, outside the present scope and will be looked at in the future.
Fields of Study & Subjects
Heusler alloys: electronic and magnetic properties
Perovskite Materials and Applications
Thermal Expansion and Ionic Conductivity
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 23
- Pages
- 21016–21041
- Publication date
- 1 January 2026
- Language
- EN