Chemistry, Physics and Technology of Surface, 2015, 6 (2), 211-215.

Theoretical study on the pressure-induced phase transition in vanadium dioxide



DOI: https://doi.org/10.15407/hftp06.02.211

A. G. Grebenyuk, V. N. Kaurkovskaya, V. V. Lobanov

Abstract


The effect of external pressure on the parameters of phase transiton in vanadium dioxide has been studied theoretically by means of quantum chemistry with use of cyclic (VO2)8 models with minimized strains in the closed chain. The external pressure was created by a regular ring of He atoms with decreasing He – He interatomic distances confining vanadia species. The calculated values of external pressure related to phase transition in vanadium dioxide as well as those of transition energy have been found to argee well with literature data. When increasing the coordination number of vanadium atoms to that characteristic of the bulk structure, the necessary pressure has been found to decrease. Nevertheless, in general, this circumstance has no effect on the conclusion on aptitude of the cyclic model used.

Keywords


vanadium dioxide; phase transition parameters; quantum chemistry; cluster approach; confined space

Full Text:

PDF

References


1. Strelcov Е., Lilach Y., Kolmakov A. Gas Sensor based on metal−insulator transition in VO2 nanowire thermistor, Nano Lett. , 9(2009) 2322.

2. Balakrishnan V., Ko Ch. , Ramanathana Sh. In-situ studies on twinning and cracking proximal to insulator-metal transition in self-supported VO2/Si3N4 membrane , J. Mater. Res., 27 (2012) 1476.

3. Andreev V.N., Klimov V.A. Effect of deformation on the metal-semiconductor phase transition in vanadium dioxide thin films,Physics of the Solid State , 53 (2011) 577.

4. Kim H., Chae B., Youn D. et al. Mechanism and observation of Mott transition in VO2-based two- and three-terminal devices, New J. Phys. , 6 (2004) 52.

5. Ibisate M., Golmayo D., López C. Vanadium dioxide thermochromic opals grown by chemical vapour deposition, J. Opt. A: Pure Appl. Opt. , 10 (2008) 125202.

6. Nag J., Haglund R.F., Jr. Synthesis of vanadium dioxide thin films and nanoparticles, J. Phys.: Condens. Matter, 20 (2008) 264016.

7. Cavalleri A., Tóth Cs., Siders C.W. et al. Femtosecond structural dynamics in VO2 during an ultrafast solid–solid phase transition, Phys. Rev. Lett., 87 (2001) 237401.

8. Boriskov P.P., Velichko A.A., Pergament A.L. et al. The effect of electric field on metal-insulator phase transition in vanadium dioxide , Technical Physics Letters, 28 (2002) 406.

9. Schmidt M.W.,  Baldridge K.K.,  Boatz J.A.  et al.  General atomic and molecular electronic structure system, J. Comput. Chem., 14 (1993 ) 1347.

10. Kim H.-T., Chae B.-G., Youn D.-H. et al. Mechanism and observation of Mott transition in VO2-based two- and three-terminal devices, New J. Phys., 6 (2004) 52.




DOI: https://doi.org/10.15407/hftp06.02.211

Copyright (©) 2015 A. G. Grebenyuk, V. N. Kaurkovskaya, V. V. Lobanov

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.