ABSTRACT
Paxton et al. [2] made such attempts in 1997 by performing LMTOASA band calculations for fcc-and bcc-Cu within the rigid-band model. ἀ ey employed the frozen potential approximation such that a self-consistent potential generated for fcc-Cu is simply transferred to bcc-Cu. ἀ is is quite convenient, since, to the first order in the potential difference, the valence-band structure energy difference ∆Uv between fcc-and bcc-Cu is equal to the total-energy difference ∆U total [3]. But their approach is not fully self-consistent. ἀ ey further assumed that “all calculations were done at the measured volume of β-CuZn.” ἀ is is apparently meant to use the volume per atom Va of the CuZn B2-compound for both fcc-and bccCu under the assumption of V Va
fcc= .* In Chapter 5, we determine the volume per atom for both the fcc-and
bcc-Cu by minimizing the respective total-energies in FLAPW band calculations with respect to their lattice constants. As will be shown below, Va
resolution. Using the optimized atomic structure of fcc-and bcc-Cu thus obtained, we calculate their DOSs and the valence-band structure energy difference ∆Uv and discuss the α/β phase transformation using their VEC dependences within the rigid-band model.
