This work is presented at the 51st Sanibel Symposium on St. Simon Island in February 2011.
Bonding and electronic properties of ice at high pressure†
Article first published online: 26 SEP 2011
Copyright © 2011 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 112, Issue 1, pages 314–320, January 2012
How to Cite
Militzer, B. (2012), Bonding and electronic properties of ice at high pressure. Int. J. Quantum Chem., 112: 314–320. doi: 10.1002/qua.23247
- Issue published online: 3 NOV 2011
- Article first published online: 26 SEP 2011
- Manuscript Accepted: 12 JUL 2011
- Manuscript Received: 31 MAY 2011
- water ice;
- high pressure;
- hydrogen bonding;
- fermi nesting;
- Wannier orbitals
The properties of water ice at megabar pressure are characterized with ab initio computer simulations. The focus lies on the metallic Cmcm phase and its insulating distorted analogue with Pnma symmetry. Both phases were recently predicted to occur at 15.5 and 12.5 Mbar, respectively (Militzer and Wilson, Phys Rev Lett, 2010, 105, 195701). The Fermi surface of the Cmcm phase is analyzed and possibility of Fermi nesting to occur is discussed. The Wannier orbital are computed for the Pnma structure and compared to ice X. While ice X shows typical sp3 hybridization, in the Pnma structure, the orbitals are deforms and no longer all aligned with the hydrogen bonds.