B.c.c.-f.c.c. allotropy, F-bands,and metallization in xenon and krypton |
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| Authors: | A.K. Ray S.B. Trickey A.B. Kunz |
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| Affiliation: | Quantum Theory Project, Department of Physics, University of Florida, Gainesville, FL 32611, U.S.A.;Department of Physics, Michigan Technological University, Houghton, MI 49931, U.S.A. |
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| Abstract: | 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. |
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