Preview

Advanced Engineering Research (Rostov-on-Don)

Advanced search

Band structure and magnetic properties of cubic crystals InxGa1-xN: Ab initio calculations

https://doi.org/10.12737/19692

Abstract

Band structure of solid solutions InxGa1-xN with sphalerite structure and with considerable percentage of indium (x = 0,25; 0,5; 0,6; 0,7; 0,75; 0,9; 0,95; 0,97; 0,99; 1,0 ) is calculated using the density-functional theory (DFT) and the cluster version of the local coherent potential method within the frame of the multiple scattering theory. The electron structure of the ternary solutions of InxGa1-xN in sphalerite crystallographic modification is compared; the interpretation of their features is given. The concentration dependence on the energy gap for the entire variation range of the indium content in the solution is obtained. The spin polarization effect of the states of In, Ga, and N for the alloys with the considerable percentage of In, as well as the transition of the ternary solutions of In0.75Ga0.25N into the of magnetic semiconductor state is found out. The magnetic moments of In, Ga, and N atoms, and the saturation magnetization in InxGa1-xN semiconductor system are determined.

About the Authors

Victor V. Ilyasov
Don State Technical University
Russian Federation


Tatyana P. Zhdanova
Don State Technical University
Russian Federation


Lev I. Evelson
Don State Technical University
Russian Federation


Igor Y. Nikiforov
Don State Technical University
Russian Federation


References

1. Nakamura, S. InGaN-based blue light-emitting diodes and laser diodes. Journal of Crystal Growth, 1999, vol.202, pp. 290-295.

2. Ferhat, M., Bechstedt, F. First-principles calculations of gap bowing in InxGa1-xN and InxAl1-xN alloys: Relation to structural and thermodynamic properties. Physical Review B, 2002, vol. 65, pp. 075213-1 -075213-8.

3. Li, J.B., et al. Cubic InGaN grown by MOCVD. MRS Internet Journal of Nitride Semiconductor Research, 1999, vol. 4S1, G3.25.

4. Krivolapchuk, V.V., Lundin, V.V., Mezdrogina, M.М. The role of inserting electrical fields in the formation of the radiation of quantum wells InGaN/GaN. Fizika Tverdogo Tela, 2005, vol. 47, no. 7, pp. 1338-1342.

5. Ferhat, M., Furthműller, J., Bechstedt, F. Gap bowing and Stokes shift in InxGa1-xN alloys: First-principles studies. Applied Physics Letters, 2002, vol. 80, pp. 1394-1396.

6. Davydov, V.Yu., et al. Band gap of InN and In-rich InxGa1-xN alloys (0.36<x<1). Physica Status Solidi (b), 2002, vol. 230, pp. R4-R6.

7. Soshnikov, I.P., et al. Peculiarities of formation of the radiation of quantum wells. MOCVD. Fiz. Tech. Semicond., 2000, vol. 34, pp. 647-651.

8. Martinez-Criado, G., et al. Direct observation of Mn clusters in GaN by X-ray scanning microscopy. Japanese Journal of Applied Physics, 2004, vol. 43, pp. L695-L697.

9. Oestreich, M. Injecting Spin Into Electronics, Nature, www.nature.com. Macmillan Magazines Ltd, 1999, vol.402, pp.735-741.

10. Dietl, T., Ohno, H., Matsukura, F. Hole-mediated ferromagnetism in tetrahedrally coordinated semiconductors. Physical Review B, 2001, vol.63, pp. 195205.

11. Dhar, S., et al. Colossal Magnetic Moment of Gd in GaN. Physical Review Lett., 2005, vol. 94, pp. 037205.

12. Shein, I.R., et al. Magnetization of beryllium oxide in the presence of non-magnetic impurities: Boron, carbon, and nitrogen. JETP Lett., 2007, vol.85, iss. 5, pp. 246-250.

13. Baroni, S., Corso, A. Dal, de Gironcoli, S., et al. http://www.pwscf.org/.

14. Ilyasov, V.V., Zdanova, T.P., Nikiforov, I.Ya. X-ray spectra and electron energy structure of nitrogen into solid solution AlxGa1-xN. Fizika Tverdogo Tela, 2007, vol.49, pp.1369-1372.

15. Perdew, J.P., Burke, S., Ernzerhof, M. Generalized Gradient Approximation Made Simple. Physical Review Lett., 1996, vol. 77, p. 3865.

16. Ilyasov, V.V., Nikiforov, I.Ya., Ilyasov, Yu.V. Ti L-Spectrum XANES and electron structure of the system Ti-Al- C. Journal Physical IV France, 1997, vol.7, pp. 281-282.

17. Mecheryakov, V.F. Crystal field and the magnetization of inclined antiferromagnetic CoCO3. JETP, 2007, vol.132, pp.1138-1151.

18. Hermann, F., Skillman, S. Atomic structure calculations. Prentice-Hall, Inc., Englewood Cliffs (N.J.), 1963.

19. Ilyasov, V.V., Zdanova, T.P., Nikiforov, I.Ya. Electron energy structure and X-ray spectra of wide-gap semiconductors GaN, AlN, and AlN-GaN. Journal of Structural Chemistry, 2007, vol.48, pp.68-75.


Review

For citations:


Ilyasov V.V., Zhdanova T.P., Evelson L.I., Nikiforov I.Y. Band structure and magnetic properties of cubic crystals InxGa1-xN: Ab initio calculations. Vestnik of Don State Technical University. 2016;16(2):111-120. (In Russ.) https://doi.org/10.12737/19692

Views: 551


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


ISSN 2687-1653 (Online)