Computationally Directed Discovery of MoBi2

Altman, AB; Tamerius, AD; Koocher, NZ; Meng, Y; Pickard, CJ; Walsh, JPS; Rondinelli, JM; Jacobsen, SD; Freedman, DE

Freedman, DE (corresponding author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Rondinelli, JM (corresponding author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.; Pickard, CJ (corresponding author), Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England.; Pickard, CJ (corresponding author), Tohoku Univ, Adv Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan.; Walsh, JPS (corresponding author), Univ Massachusetts, Dept Chem, Amherst, MA

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021; 143 (1): 214

Abstract

Incorporating bismuth, the heaviest element stable to radioactive decay, into new materials enables the creation of emergent properties such as perman......

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