The Structure of Barium in the hcp Phase Under High Pressure

Details The Structure of Barium in the hcp Phase Under High Pressure The Structure of Barium in the hcp Phase Under High Pressure

1996-08-26

arxiv.org/abs/cond-mat/9608123v1

Physics

Condensed Matter

29 pages, 8 figures

Scientific paper

10.1088/0953-8984/9/17/001

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15La

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