Volume 81, Number 3, February 2008
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||31 December 2007|
Structural phase transitions in vanadium under high pressure
High Pressure Physics Division, Bhabha Atomic Research Centre - Trombay, Mumbai-400085, India
Accepted: 22 November 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.
PACS: 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
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