Crossing points in the electronic band structure of vanadium oxide.docVIP

Maejo Int. J. Sci. Technol. 2010, 4(01), 53-63 Maejo International Journal of Science and Technology ISSN 1905-7873 Available online at www.mijst.mju.ac.th Full Paper Crossing points in the electronic band structure of vanadium oxide Noriza A. Zabidi, Hasan A. Kassim and Keshav N. Shrivastava * Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia * Corresponding author, e-mail: keshav1001@ Received: 5 December 2009 / Accepted: 1 March 2010 / Published: 3 March 2010 Abstract: The electronic band structures of several models of vanadium oxide are calculated. In the models 1-3, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 4 vanadium atoms. In model 1, a=b=c 2.3574 ?; in model 2, a= 4.7148 ?, b= 2.3574 ? and c= 2.3574 ?; and in model 3, a= 4.7148 ?, b= 2.3574 ? and c= 4.7148 ?. In the models 4-6, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 2 vanadium atoms. In model 4, a=b= 4.551 ? and c= 2.851 ?; in model 5, a=b=c= 3.468 ?; and in model 6, a=b=c= 3.171 ?. We have searched for a crossing point in the band structure of all the models. In model 1 there is a point at which five bands appear to meet but the gap is 7.3 meV. In model 2 there is a crossing point between G and F points and there is a point between F and Q with the gap ≈ 3.6608 meV. In model 3, the gap is very small, ~ 10 eV. In model 4, the gap is 5.25 meV. In model 5, the -5 gap between Z and G points is 2.035 meV, and in model 6 the gap at Z point is 4.3175 meV. The crossing point in model 2 looks like one line is bent so that the supersymmetry is broken. When pseudopotentials are replaced by a full band calculation, the crossing point changes into a gap of 2.72 x 10 eV. -4 Keywords: vanadium oxide, band crossing points, supersymmetry Introduction Recently, it has been observed that there are crossing point