Thermoelectricity in Transition Metal Compounds: The Role of Spin Disorder

Prashun Gorai, Eric Toberer, Vladan Stevanovic

Research output: Contribution to journalArticlepeer-review

27 Scopus Citations


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.
Original languageAmerican English
Pages (from-to)31777-31786
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number46
StatePublished - 2016

NREL Publication Number

  • NREL/JA-5K00-67504


  • paramagnetic state
  • spin disorder
  • thermoelectrics


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