Electronic Structure Study of Ni/Al2O3/Ni from First-Principles



The electronic structure and magnetic properties of Ni/Al2O3/Ni tunnel junctions with O-terminated and Al-terminated interface models are investigated by first-principles discrete variational method with the local-spin-density approximation. The results show that the interface atomic has an important effect on interface electronic state and spin polarization as well as TMR ratio. For the O-terminated and Al-terminated interface models, spin polarization at Fermi level of Ni layers exhibit negative. It is found that absolute value of spin polarization as well as TMR ratio of Al-terminated interface models is much larger than that of O-terminated interface, which shows over-oxidization of Al layer could deteriorate magnetoresistance properties.




Wei Pan and Jianghong Gong




J. X. Shang and M. Q. Guo, "Electronic Structure Study of Ni/Al2O3/Ni from First-Principles", Key Engineering Materials, Vols. 336-338, pp. 2540-2542, 2007


April 2007




[1] T. Miyazaki and N. Tezuka: J. Magn. Magn. Mater. Vol. 139 (1995), PP. L231.

[2] J. S. Moodera, L. R. Kinder, T. M. Wong and R. Meservey: Phys. Rev. Lett. Vol. 74 (1995), p.3273.

[3] J. S. Moodera and L. R. Kinder: J. Appl. Phys. Vol. 79 (1996), p.4724.

[4] G. A. Prinz: J. Magn. Magn. Mater. Vol. 200 (1999), p.57.

[5] M. Julliere: Phys. Lett. Vol. 54A (1975), p.255.

[6] M. Tsunoda, K. Nishikawa, S. Ogata, and N. Takahashi: Appl. Phys. Lett. Vol. 80 (2002), p.3135.

[7] J. S. Moodera, E. F. Gallagher, K. Robinson and J. Nowak: Appl. Phys. Lett. Vol. 70 (1997), p.3050.

[8] J. J. Sun, V. Soares and P. P. Freitas: Appl. Phys. Lett. Vol. 74 (1999), p.448.

[9] M. Sato, H. Kikuchi and K. Kuobayashi: J. Appl. Phys. Vol. 83 (1998), p.6691.

[10] D. Guenzburger and D. E. Ellis: Phys. Rev. B Vol. 46 (1992), p.285.

[11] D. E. Ellis, G. A. Benesh and E. Byrom: Phys. Rev. B Vol. 16 (1977), p.3308.

[12] B. Delly, D. E. Ellis, A. J. Freeman, E. J. Baerends and D. Post: Phys. Rev. B Vol. 27 (1983), p.2132.

[13] E. J. Baerends, D. E. Ellis, P. Ros: Chem. Phys. Vol. 2 (1973), p.41.

[14] F. H. Wang, J. X. Shang, J. M. Li and C. Y. Wang: Intermetallics Vol. 8 (2000), p.589.

[15] Z. Qiu, J. Shang, X. Bi, S. Gong, H. Xu, Acta. Mater. Vol. 52 (2004), p.533.

[16] X. Yuan, X. Bi, J. Shang, H. Xu, J. Mater. Res. Vol. 19 (2004), p.741.

[17] J. Shang, F. Wang, X. Bi, H. Xu: Materials Science. Forum Vol. 475-479 (2005), p.2255.