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B.c.c.-f.c.c. allotropy, F-bands, and metallization in xenon and krypton

1982; Elsevier BV; Volume: 41; Issue: 4 Linguagem: Inglês

10.1016/0038-1098(82)90391-x

1879-2766

A. K. Ray, S. B. Trickey, A. Barry Kunz,

Rare-earth and actinide compounds

APW-Xα calculations of a f.c.c.-b.c.c. phase transition in Xe prior to metallization give P ⩾ 950 kbar, contrary to the 820 kbar result of Hama and Matsui; their use of non-touching APW spheres (f.c.c.) may be the crucial difference. Hartree-Fock plus correlation calculations in Kr indicate that f-bands play no role in rare gas crystal metallization.