First-Principles Calculation of the Structure of Mercury

Details First-Principles Calculation of the Structure of Mercury First-Principles Calculation of the Structure of Mercury

1995-12-19

arxiv.org/abs/mtrl-th/9512003v1

Physics

Condensed Matter

Materials Science

7 pages, LaTeX, 5 Figures (requires psfig.tex). To appear in Materials Research Society Symposium Proceedings 408. This versio

Scientific paper

Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an $hcp$ ground state, mercury's ground state is the body centered tetragonal $\beta$Hg phase. The most common phase of mercury is the rhombohedral $\alpha$Hg phase, which is stable from 79K to the melting point and meta-stable below 79K. Another rhombohedral phase, $\gamma$Hg, is believed to exist at low temperatures. First-principles calculations are used to study the energetics of the various phases of mercury. Even when partial spin-orbit effects are included, the calculations indicate that the hexagonal close packed structure is the ground state. It is suggested that a better treatment of the spin-orbit interaction might alter this result.

Affiliated with

Also associated with

No associations

Rating

First-Principles Calculation of the Structure of Mercury does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-Principles Calculation of the Structure of Mercury, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-Principles Calculation of the Structure of Mercury will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-678299