First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO₃

Abstract:

The electronic properties of N-doped orthorhombic SrHfO₃ have been calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory with the local density approximation. From the calculated band structure and density of states, the bandgap reduction is observed due to the presence of the N-2p states in the top of valence bands, which leads to red-shift. Moreover, in order to clarify the charge transfer and bonding properties of N-doped orthorhombic SrHfO₃, we have calculated and analysed the charge density.

• Periodical: Advanced Materials Research (Volumes 239-242)
• Pages: 1231-1234
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.239-242.1231
• Online since: May 2011
• Authors: Qi Jun Liu, Zheng Tang Liu, Li Ping Feng, Hao Tian
• Keywords: Density Function Theory (DFT), Electronic Structure, N-Doped, Orthorhombic Srhfo₃

References

[1] C. Rossel, et al., Appl. Phys. Lett. Vol. 89 (2006), p.053506.

[2] M. Sousa, et al., J. Appl. Phys. Vol. 102 (2007) p.104103.

[3] C. Rossel, et al., Microelectron. Eng. Vol. 84 (2007) p.1869.

[4] I. McCarthy, et al., Thin Solid Films Vol. 515 (2006) p.2527.

[5] L.P. Feng, et al., Appl. Phys. Lett. Vol. 94 (2009) p.252907.

[6] B.J. Kennedy, et al., Phys. Rev. B Vol. 60 (1999) p.2972.

[7] S. Yamanaka, et al., J. Solid State Chem. Vol. 177 (2004) p.3484.

[8] S. Yamanaka, et al., J. Alloys Compd. Vol. 381 (2004) p.295.

[9] Z. F. Hou, Phys. Status Solidi B Vol. 246 (2009) p.135.

[10] G. Fabricius, et al., Phys. Rev. B Vol. 55 (1997) p.164.

[11] M.G. Stachiotti, et al., Phys. Rev. B Vol. 58 (1998) p.8145.

[12] Z. Feng, et al., J. Phys. Chem. Solids Vol. 70 (2009) p.412.

[13] Y.X. Wang, et al., Solid State Commun. Vol. 120 (2001) p.133.

[14] R. Vali, Solid State Commun. Vol. 149 (2009) p.519.

[15] R. Vali, Solid State Commun. Vol. 148 (2008) p.29.

[16] Y. -X. Wang, et al., Acta Phys. Sinica Vol. 53 (2004) p.214.

[17] X. Yu, et al., Acta Phys. Sinica Vol. 56 (2007) p.5366.

[18] P. Hohenberg, et al., Phys. Rev. Vol. 136 (1964) p. B864.

[19] D.M. Ceperley, et al., Phys. Rev. Lett. Vol. 45 (1980) p.566.

[20] M.D. Segall, et al., J. Phys.: Condens. Matter Vol. 14 (2002) p.2717.