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This content will become publicly available on March 16, 2019

Title: Study for material analogs of FeSb 2 : Material design for thermoelectric materials

Using the ab initio evolutionary algorithm (implemented in uspex) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric FeSb 2. We utilize the density functional theory and the Gutzwiller method to check the energetics. We find that FeSbAs can be made thermodynamically stable above ~ 30 GPa. We investigate the electronic structure and thermoelectric properties of FeSbAs based on the density functional theory and compare with those of FeSb 2. Above 50 K, FeSbAs has higher Seebeck coefficients than FeSb 2. Upon doping, the figure of merit becomes larger for FeSbAs than for FeSb 2. Another material analog FeSbP, was also investigated, and found thermodynamically unstable even at very high pressure. Regarding FeSb 2 as a member of a family of compounds (FeSb 2, FeSbAs, and FeSbP) we elucidate what are the chemical handles that control the gaps in this series. Here, we also investigate solubility (As or P for Sb in FeSb 2) we found As to be more soluble. Finally, we study a two-band model for thermoelectric properties and find that the temperature dependent chemical potential and the presence of the ionized impurities aremore » important to explain the extremum in the Seebeck coefficient exhibited in experiments for FeSb 2.« less
Authors:
 [1] ; ORCiD logo [2]
  1. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Publication Date:
Report Number(s):
BNL-205800-2018-JAAM
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1457351