Role of 5d orbital of Re in ferromagnetism and thermoelectric characteristics of Cs2ReCl/Br6 double-perovskites: a density functional theory study

Abstract

The controlling of characteristics of electronic devices by the spin of the electrons is an integration field of new technology. The magnetic and thermoelectric properties of Cs2ReCl/Br6 double-perovskites are explored by the Wien2k and BoltzTraP code. The comparison of energies released in ferromagnetic and paramagnetic states reveals the lower energy state is the ferromagnetic state. The challenge of stability in the FM state is solved by negative formation energy and tolerance factor in the cubic phase. The half-metallic ferromagnetism has been analyzed from band structures and the density of states. The mechanism of HM ferromagnetism is illustrated by the partial density of states in terms of p–d hybridization and the double exchange model. The Spin polarization factor and integer value of total magnetic moment confirm the 100% spin polarization. The thermoelectric response demonstrated by thermal to electrical conductivity ratios and figure of merit which increases the potential of studied materials for thermoelectric devices.