AB-INITIO SIMULATION OF ELECTRONIC FEATURES OF HYPERFINE RARE EARTH OXIDE FILMS FOR SENSORY NANOSYSTEMS
Abstract
Ab-Initio simulation of electronic features of sensoring nanomaterials based on rare earth oxides has been made by the example of yttrium oxide. The simulation method for thin films of nanometer scale consisted in the simulation of the material layer of the thickness equal to unit crystal cell size has been proposed within the VASP simulation package. The atomic bond breakdown in the crystal along one of the coordinate axes is simulated by the increase of a distance between the atomic layers along this axis up to values at which the value of free energy is stabilized. It has been found that the valence and conductivity bands are not revealed explicitly and the band gap is not formed in the hyperfine rare earth oxide film (at the film thickness close to 1 nm). In fact the hyperfine rare earth oxide film loses dielectric properties which were exhibited clear enough in continuum.
About the Authors
A. V. Gulay
Belarusian National Technical University
Belarus
Belarus
V. M. Koleshko
Belarusian National Technical University
Belarus
Belarus
V. R. Stempitskiy
Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
N. V. Levchenko
Belarusian National Technical University
Belarus
Belarus
V. A. Gulay
Belarusian National Technical University
Belarus
Belarus
O. A. Kozlova
Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
References
1. Koleshko, V. M., Gulay, A. V., Gulay, V. A. (2009) Nanosensors Based on Hyperfine Films of Rare Earth Compounds. Nanotehnologii [Nanotechnology], 1, 45-48.
2. Gulay, V. A. (2007) Electrophysical Properties of Tunnel Sensoring MDM-Nanostructures Based on Rare Earth Elements. Jelektronika-info [Electronics-info], 9, 52-56.
3. Koleshko, V. M., Gulay, A. V., Gulay, V. A. (2007) Tunnel MDM-Nanosensors: Simulation Strategies and Technologies. Nano- i Mikrosistemnye Tehnologii [Nano- and Microsystem Technology], 9, 46-52.
4. Koleshko, V. M., Gulay, A. V., Gulay, V. A. (2009) Simulation of Tunneling Sensor MIM-Nanostructures. Proceedings of Society of Photo-Optical Instrumentation Engineers, Vol. 7377, 39.
5. Serebrennikov, V. (1959) Chemistry of Rare Earth Elements (Scandium, Yttrium, Lanthanides): in 2 vol. Tomsk: Tomsk State University, vol. 1, 89-97.
6. Ryabchikov, D. I., Ryabunin, V. A. (1966) Analytical Chemistry of Rare Earth Elements and Yttrium. Moscow: Science, 7-31.
7. Korovin, S. S. (1966) Rare and Trace Elements. Chemistry and Technology: in 2 vol. Moscow: MISIS, vol. 1, 185-201.
8. Baldinozzi, G., Berar, J.-F., Calvarin, G. P. (1998) Rietveld Refinement of Two-Phase Zr-doped Y2O3. Materials Science Forum, vol. 278-281, (Part 2), 680-685.
9. Kresse, G., Joubert, J. (1999) From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Physical Review, vol. B 59, 1758-1765.
10. Kresse, G., Furhtmiller, J. (1996) Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Dasis Set. Computational Materials Science, 6, 15-19.
11. Nelayev, V, Mironchik, A. (2010) Magnetism of Graphene with Vacancy Clusters. Materials, Physics and Mechanic, 9, 26-34.
12. Nelayev, V., Lyskovski, V., Mamedov, N. (2010) Ternary TlMeX2 Compounds for MEMS Application. Promising Technologies and Methods of Designing MEMS: Materials VI Conference MEMSTECH-2010. Lviv, Polyana, 50-55.
13. Koleshko, V. M., Gulay, A. V., Lyskovski, V. V., Gulay, V. A., Krupskaja, E. V., Levchenko, N. V. (2011) Simulation of Electronic Properties of Sensoring Materials Dased on Rare Earth Oxides. Stohasticheskoe i Kompjuternoe Modelirovanie Sistem i Processov: Sbornik Nauchnyh Rabot [Stochastic and Computer Simulation of Systems and Processes: Scientific Papers Publication]. Grodno: Grodno State University, 99-103.
14. Gulay, A., Kozlova, O., Levchenko, N., Nelayev, V. (2011) Y2O3 and MoS2 Electronic Properties Simulation. Promising Technologies and Methods of Designing MEMS: Materials VII Conference MEMSTECH-2011. Lviv, Polyana, 111-113.
15. Kozlova, O., Levchenko, N. (2012) Electronic Properties of Nanostructured MoS2 and Y2O3 Compounds. Promising Technologies and Methods of Designing MEMS: Materials VIII Conference MEMSTECH-2012. Lviv, Polyana, 119-122.
Review
For citations:
Gulay A.V., Koleshko V.M., Stempitskiy V.R., Levchenko N.V., Gulay V.A., Kozlova O.A. AB-INITIO SIMULATION OF ELECTRONIC FEATURES OF HYPERFINE RARE EARTH OXIDE FILMS FOR SENSORY NANOSYSTEMS. Science & Technique. 2014;(3):11-17.
Views:
922
Email this article 