Structural phase transitions in vanadium under high pressure

A. K. Verma; P. Modak

doi:10.1209/0295-5075/81/37003

All issues

Volume 81 / No 3 (February 2008)

EPL, 81 3 (2008) 37003

Abstract

Issue		EPL Volume 81, Number 3, February 2008


Article Number		37003
Number of page(s)		5
Section		Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties
DOI		https://doi.org/10.1209/0295-5075/81/37003
Published online		31 December 2007

EPL, 81 (2008) 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: 22 November 2007

Abstract

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 ${\rm BCC} \xrightarrow{\sim 60\,{\rm GPa}} {\rm Rhom}\ 1(\alpha = 110.50^\circ ) \xrightarrow{\sim 160\;{\rm GPa}} {\rm Rhom}\ 2 (\alpha = 108.50^ \circ )\xrightarrow{ > 240\,{\rm GPa}} {\rm BCC}$ 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.

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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