First-principles simulation of electric and magnetic properties of Sr2FeMoO6 and analysis of its thermoelectric properties

Using a first-principles approach, we investigate the electronic and magnetic properties of the double-perovskite half-metal Sr2FeMoO6. We discuss our experimental studies of the thermoelectric properties of this compound, and our computer-simulation data, which indicate that its magnetic structure is a strong function of the location of the oxygen sites within the crystal lattice. We find experimentally that the Seebeck coefficient is about 10 to 15 muW/K, while the electrical resistivity is of order 10(-4) Omega.M. We also argue that by skillfully controlling these parameters experimentally, it may be possible to realize a latent high thermoelectric conversion efficiency in this material, although verification of this requires further analysis and experimental study of properties such as the amount of magnetic disorder. In conclusion, we argue that while there has been almost no applications research done on this class of half-metals, our simulation and experimental work indicate that high thermoelectric performance could be theoretically possible, which provides an indicator of what direction research on future applications of this material should follow. (C) 2005 Wiley Periodicals, Inc.