Structural phase transitions in vanadium under high pressureA. 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 is predicted for the first time in V. Our detailed electronic-structure analysis shows that it is an example of a band Jahn-Tellerinduced 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 .
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