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Possible routes for synthesis of new boron-rich Fe–B and compounds
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35.Since is known to assume the prototype3 we also examined ordered in the related supercell configurations but found them to be less stable by 22 meV/f.u with respect to the tie-line.
36.We employ ultrasoft pseudopotentials, D. Vanderbilt, Phys. Rev. B 41, R7892 (1990), with a cutoff of 43 and 344 Ry for the wave functions and charge density, respectively;
36.A -point mesh with a Gaussian smearing of 0.02 Ry and a -mesh are used for phonon dispersion calculations; a -mesh is used to evaluate the -ph coupling. Calculation of the -ph coupling in with these settings gives .
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40.The relative deviation is defined as ; all volumes are per atom.
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