Volume 81, Number 3, February 2008
Article Number 37003
Number of page(s) 5
Section Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties
Published online 31 December 2007
EPL, 81 (2008) 37003
DOI: 10.1209/0295-5075/81/37003

Structural phase transitions in vanadium under high pressure

A. K. Verma and P. Modak

High Pressure Physics Division, Bhabha Atomic Research Centre - Trombay, Mumbai-400085, India

received 13 August 2007; accepted in final form 22 November 2007; published February 2008
published online 31 December 2007

Results of structural phase stability under high pressure using first-principles electronic-structure calculations are presented for vanadium up to few-megabar pressures. A unique structural phase transition sequence ${\rm BCC} \xrightarrow{\sim 60\,{\rm GPa}} {\rm Rhom}\ 1(\alpha = 110.50^\circ ...
...m Rhom}\ 2 (\alpha = 108.50^ \circ )\xrightarrow{ > 240\,{\rm GPa}} {\rm BCC}
$ is predicted for the first time in V. Our detailed electronic-structure analysis shows that it is an example of a band Jahn-Teller$\hbox{--} $induced structural phase transition.

71.15.Nc - Total energy and cohesive energy calculations.
61.50.Ks - Crystallographic aspects of phase transformations; pressure effects.
61.66.Bi - Elemental solids .

© EPLA 2008