Thermoelectricity in transition metal compounds [electronic resource] : The role of spin disorder
- Washington, D.C. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- pages 31,777-31,786 : digital, PDF file
- Additional Creators:
- National Renewable Energy Laboratory (U.S.), United States. Department of Energy. Office of Energy Efficiency and Renewable Energy, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- Here, at room temperature and above, most magnetic materials adopt a spin-disordered (paramagnetic) state whose electronic properties can differ significantly from their low-temperature, spin-ordered counterparts. Yet computational searches for new functional materials usually assume some type of magnetic order. In the present work, we demonstrate a methodology to incorporate spin disorder in computational searches and predict the electronic properties of the paramagnetic phase. We implement this method in a high-throughput framework to assess the potential for thermoelectric performance of 1350 transition-metal sulfides and find that all magnetic systems we identify as promising in the spin-ordered ground state cease to be promising in the paramagnetic phase due to disorder-induced deterioration of the charge carrier transport properties. We also identify promising non-magnetic candidates that do not suffer from these spin disorder effects. In addition to identifying promising materials, our results offer insights into the apparent scarcity of magnetic systems among known thermoelectrics and highlight the importance of including spin disorder in computational searches.
- Report Numbers:
- E 1.99:nrel/ja--5k00-67504
- Published through SciTech Connect.
Physical Chemistry Chemical Physics. PCCP (Print) 18 46 ISSN 1463-9076; PPCPFQ AM
Prashun Gorai; Eric S. Toberer; Vladan Stevanović.
- Funding Information:
View MARC record | catkey: 24057666