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Crossing points in the electronic band structure of vanadium oxide

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 A; in model 2, a= 4.7148 A, b= 2.3574 A and c= 2.3574 A; and in mo...

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Main Authors: Zabidi, Noriza A., Kassim, Hasan A., Shrivastava, Keshav N.
Format: Conference or Workshop Item
Language:English
Published: 2010
Subjects:
QC Physics
Online Access:http://eprints.um.edu.my/11258/1/Crossing_points_in_the_electronic_band_structure_of_vanadium_oxide.pdf
http://eprints.um.edu.my/11258/
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spelling my.um.eprints.112582018-10-09T07:29:59Z http://eprints.um.edu.my/11258/ Crossing points in the electronic band structure of vanadium oxide Zabidi, Noriza A. Kassim, Hasan A. Shrivastava, Keshav N. QC Physics 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 A; in model 2, a= 4.7148 A, b= 2.3574 A and c= 2.3574 A; and in model 3, a= 4.7148 A, b= 2.3574 A and c= 4.7148 A. 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 A and c= 2.851 A; in model 5, a=b=c= 3.468 A; and in model 6, a=b=c= 3.171 A. 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, - 10-5 eV. In model 4, the gap is 5.25 meV. In model 5, the 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 of2.72 x 10-4 eV. 2010-03 Conference or Workshop Item PeerReviewed application/pdf en http://eprints.um.edu.my/11258/1/Crossing_points_in_the_electronic_band_structure_of_vanadium_oxide.pdf Zabidi, Noriza A. and Kassim, Hasan A. and Shrivastava, Keshav N. (2010) Crossing points in the electronic band structure of vanadium oxide. In: Meeting of the American Physical Society, 15-19 Mac 2010, Portland, USA. (Submitted)
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
language English
topic QC Physics
spellingShingle QC Physics
Zabidi, Noriza A.
Kassim, Hasan A.
Shrivastava, Keshav N.
Crossing points in the electronic band structure of vanadium oxide
description 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 A; in model 2, a= 4.7148 A, b= 2.3574 A and c= 2.3574 A; and in model 3, a= 4.7148 A, b= 2.3574 A and c= 4.7148 A. 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 A and c= 2.851 A; in model 5, a=b=c= 3.468 A; and in model 6, a=b=c= 3.171 A. 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, - 10-5 eV. In model 4, the gap is 5.25 meV. In model 5, the 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 of2.72 x 10-4 eV.
format Conference or Workshop Item
author Zabidi, Noriza A.
Kassim, Hasan A.
Shrivastava, Keshav N.
author_facet Zabidi, Noriza A.
Kassim, Hasan A.
Shrivastava, Keshav N.
author_sort Zabidi, Noriza A.
title Crossing points in the electronic band structure of vanadium oxide
title_short Crossing points in the electronic band structure of vanadium oxide
title_full Crossing points in the electronic band structure of vanadium oxide
title_fullStr Crossing points in the electronic band structure of vanadium oxide
title_full_unstemmed Crossing points in the electronic band structure of vanadium oxide
title_sort crossing points in the electronic band structure of vanadium oxide
publishDate 2010
url http://eprints.um.edu.my/11258/1/Crossing_points_in_the_electronic_band_structure_of_vanadium_oxide.pdf
http://eprints.um.edu.my/11258/
_version_ 1643689008534913024
score 13.211869

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