High-Pressure Structural Studies of Hydroxides.

HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES

The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

High-pressure phase transitions in rubidium and caesium hydroxides.

A computational investigation of the high-pressure phase sequence of the heaviest alkali hydroxides, RbOH and CsOH, shows that the phase diagram of both compounds is richer than hitherto thought. First-principles calculations suggest, based on energetics and comparisons to experimental diffraction and spectroscopy signatures, that the high-pressure phase RbOH-VI, stable above 6 GPa in experimen...

High pressure structural studies on Nb5Si3 up to 26.2 GPa

high pressure behavior of kcl: structural and electronic properties

the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...

High - pressure structural stability of multiferroic hexagonal

P. Gao,1 Z. Chen,1 T. A. Tyson,1,2 T. Wu,1 K. H. Ahn,1,2 Z. Liu,3 R. Tappero,4 S. B. Kim,2 and S.-W. Cheong2 1Department of Physics, New Jersey Institute of Technology, Newark, New Jersey 07102, USA 2Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA 3Geophysical Laboratory, Carnegie Institution of Washington, D.C...