DFT on large commensurate approximants reproduces the Bi-III bismuth equation of state and stability range in agreement with experiment while showing atomic modulations affect electronic structure.
Garrity , author J.W.Bennett , author K.M.Rabe , \ and\ author D
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Structural and electronic properties of the incommensurate host-guest Bi-III phase
DFT on large commensurate approximants reproduces the Bi-III bismuth equation of state and stability range in agreement with experiment while showing atomic modulations affect electronic structure.