Abstract
The phase stability, electronic structure, and magnetic properties of Al1–x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low (x = 0.03) and high (x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (∼0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1–x Ti x N cubic phases have been considered.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
H. O. Pierson, in Handbook of Refractory Carbides and Nitrides (Noyes, Park Ridge, New Jersey, United States, 1996), pp. 237–239.
A. W. Weimer, G. A. Cochran, G. A. Eisman, J. P. Henley, B. D. Hook, L. K. Mills, T. A. Guiton, A. K. Knudsen, N. R. Nicholas, J. E. Volmering, and W. G. Moore, J. Am. Ceram. Soc. 77, 3 (1994).
A. W. Wemer, Carbide, Nitride and Boride Materials: Synthesis and Processing (Chapman and Hall, London, 1997), pp. 6–68.
A. Madan, I. W. Kim, S. C. Cheng, P. Yashar, V. P. Dravid, and S. A. Barnett, Phys. Rev. Lett. 78, 1743 (1997).
R. Thapa, B. Saha, and K. K. Chattopadhyay, J. Alloys Compd. 475, 373 (2009).
X.-P. Hao, M.-Y. Yu, D.-L. Cui, Q.-L. Wang, and M.-H. Jiang, J. Cryst. Growth 242, 229 (2002).
V. Heiner and R. Heidrum, Patentschrift DD 292903 A5, Bundesrepublik Deutschland (1991).
Q. Zhong, S. Huang, Y. Fu, X. Shen, J. Zeng, and H. He, Appl. Mech. Mater. 633–634, 52 (2014).
A. J. Wang, S. L. Shang, T. Du, Y. Kong, L. J. Zhang, L. Chen, D. D. Zhao, and Z. K. Liu, Comput. Mater. Sci. 48, 705 (2010).
W. Feng, S. Cui, H. Hu, W. Zhao, and Z. Gong, Physica B (Amsterdam) 405, 555 (2010).
F. Litimein, B. Bouhafs, Z. Dridi, and P. Ruterana, New J. Phys. 4, 64.1 (2002).
W. J. Fan, M. F. Li, T. C. Chong, and J. B. Xia, J. Appl. Phys. 79, 188 (1996).
S. Berrah, H. Abid, A. Boukortt, and M. Sehil, Turk. J. Phys. 30, 513 (2006).
N. Norrby, H. Lind, G. Parakhonskiy, M. P. Johansson, F. Tasnadi, L. S. Dubrovinsky, N. Dubrovinskaia, A. Abrikosov, and M. Oden, J. Appl. Phys. 113, 053515 (2013).
M. E. Shervin and T. J. Drummond, J. Appl. Phys. 69, 8423 (1991).
A. Rubio, J. L. Corkill, M. L. Cohen, E. L. Shirley, and S. G. Louie, Phys. Rev. B: Condens. Matter 48, 11810 (1993).
D. Fritsch, H. Schmidt, and M. Grundmann, Phys. Rev. B: Condens. Matter 67, 235205 (2003).
Y. C. Cheng, X. L. Wu, J. Zhu, L. L. Xu, S. H. Li, and P. K. Chu, J. Appl. Phys. 103, 073707 (2008).
X. Zhang, Z. Chen, S. Zhang, R. Liu, H. Zong, Q. Jing, G. Li, M. Ma, and W. Wang. J. Phys.: Condens. Matter. 19, 425231 (2007).
W. Zhang, X.-R. Chen, L.-C. Cai, and Q.-Q. Gou, Commun. Theor. Phys. 50, 990 (2008).
Z.-Y. Jiao, S.-H. Ma, and J.-F. Yang, Solid State Sci. 13, 331 (2011).
N. E. Christensen and I. Gorczyca, Phys. Rev. B: Condens. Matter 47, 4307 (1993).
P. E. Van Camp, V. E. Van Doren, and J. T. Devreese, Phys. Rev. B: Condens. Matter 44, 9056 (1991).
M. Shahien, M. Yamada, T. Yasui, and M. Fukumoto, Mater. Trans. 54, 207 (2013).
D. J. As and C. Mietze, Phys. Status Solidi A 210, 474 (2013).
T. Schupp, G. Rossbach, P. Schley, R. Goldhahn, M. Roppischer, N. Esser, C. Cobet, K. Lischka, and D. J. As, Phys. Status Solidi A 207, 1365 (2010).
M. Yu, X. Hao, D. Cui, Q. Wang, X. Xu, and M. Jiang, Nanotechnology 14, 29(2003).
L. D. Wang and H. S. Kwok, Appl. Surf. Sci. 154–155, 439 (2000).
L. Li, X. Hao, N. Yu, D. Cui, X. Xu, and M. Jiang, J. Cryst. Growth 258, 268 (2003).
J. Wang, W. L. Wang, P. D. Ding, Y. X. Yang, L. Fang, J. Esteve, M. C. Polo, and G. Sanchez, Diamond Relat. Mater. 8, 1342 (1999).
K. Sumitani, R. Ohtani, T. Yoshida, S. Mohri, and T. Yoshitake, Inst. Phys. Conf. Ser.: Mater. Sci. Eng. 24, 012017 (2011).
Y. Fu, X. Li, Y. Wang, H. He, and X. Shen, Appl. Phys. A: Mater. Sci. Process. 106, 937 (2012).
B. Alling, A. V. Ruban, A. Karimi, O. E. Peil, S. I. Simak, L. Hultman, and I. A. Abrikosov, Phys. Rev. B: Condens. Matter 75, 045123 (2007).
B. Alling, T. Marten, I. A. Abrikosov, and A. Karimi, J. Appl. Phys. 102, 044314 (2007).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (University of Technology, Vienna, 2014).
P. E. Blochl, O. Jepsen, and O. K. Anderson, Phys. Rev. B: Condens. Matter 49, 16223 (1994).
M. G. Brik and C.-G. Ma, Comput. Mater. Sci. 51, 380 (2012).
A. L. Ivanovskii, V. P. Zhukov, and V. A. Gubanov, Electronic Structure of Refractory Carbides and Nitrides (Nauka, Moscow, 1990; Cambridge University Press, Cambridge, 1994).
J. Robertson, K. Xiong, and S. J. Clark, Thin Solid Films 496, 1 (2006).
D. M. Roessler and W. C. Walker, Phys. Rev. 159, 733 (1967).
S. Nisatharaju, R. Ayyappa, and D. Balamurugan, Asian J. Appl. Sci. 7, 780 (2014).
R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett. 50, 2024 (1983).
R. Q. Wu, G. W. Peng, L. Liu, Y. P. Feng, Z. G. Huang, and Q. Y. Wu, Appl. Phys. Lett. 89, 142501 (2006).
R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.V. Bannikov, A.R. Beketov, M.V. Baranov, A.A. Elagin, V.S. Kudyakova, R.A. Shishkin, 2016, published in Fizika Tverdogo Tela, 2016, Vol. 58, No. 5, pp. 897–904.
Rights and permissions
About this article
Cite this article
Bannikov, V.V., Beketov, A.R., Baranov, M.V. et al. Electronic structure and magnetic properties of doped Al1–x Ti x N (x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data. Phys. Solid State 58, 924–932 (2016). https://doi.org/10.1134/S106378341605005X
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S106378341605005X