title: Topological catastrophe and isostructural phase transition in calcium.
abstract: We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find, at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms connected through bifurcated bond paths and deep minima in the octahedral holes. At pressures above 80 kbar, the atoms bond through non-nuclear maxima that form in the octahedral holes. This topological change in the charge density softens the C' elastic modulus of fcc Ca, while C44 remains unchanged. We propose an order parameter based on applying Morse theory to the charge density, and we show that near the critical point it follows the expected mean-field scaling law with reduced pressure.
authors.affiliation: Colorado School of Mines, Golden, Colorado 80401, USA. trjones@mines.edu
authors.forename: Travis E
authors.initials: TE
authors.lastname: Jones
authors.forename: Mark E
authors.initials: ME
authors.lastname: Eberhart
authors.forename: Dennis P
authors.initials: DP
authors.lastname: Clougherty