Abstract
The transition metal pnictides ABX2 have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic “antiferromagnets” [N. Long, M.Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)]. In this work we carry out a systematic study of the more promising cases of the transition metal nitrides MnCoN2 and NiCrN2 on the basis of density functional theory in the framework of full-potential linearized augmented plane wave method. The electronic structures and the magnetic properties of the above hypothetical compounds in Zinc-blende-type, NaCl-type, and Wurtzite-type structure are calculated within generalized gradient approximation. The results reveal that, although these compounds are metallic in their bulk equilibrium in all three structures, they exhibit antiferromagnetic half-metallicity under negative stress or volume expansion in a limited range of lattice parameters, which is significantly larger than the equilibrium values. This suggests that a situation in which half-metallicity may arise, is when these compounds are coated on semiconducting layers of larger lattice constant.
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References
I. Zutic, J. Fabian, S. Das Sarma, Rev. Mod. Phys. 76, 323 (2004)
S.A. Wolf, D.D. Awshalom, R.A. Buhrman, J.M. Daughton, S. von Molnár, M.L. Roukes, A.Y. Chtchelkanova, D.M. Treger, Science 294, 1488 (2001)
G. Binasch, P. Grünberg, F. Saurenbach, W. Zinn, Phys. Rev. B 39, 4824 (1989)
Half-metallic alloys: fundamentals and applications, edited by I. Galanakis, P.H. Dederichs (Springer, Berlin, 2005)
I. Galanakis, Ph. Mavropoulos, J. Phys.: Condens. Matter 19, 315213 (2007)
W.E. Pickett, J.S. Moodera, Phys. Today 54, 39 (2001)
R.A. de Groot, F.M. Mueller, P.G. van Engen, K.H.J. Buschow, Phys. Rev. Lett. 50, 2024 (1983)
H. van Leuken, R.A. de Groot, Phys. Rev. Lett. 74, 1171 (1995)
W.E. Pickett, Phys. Rev. Lett. 77, 3185 (1996)
S. Wurmhel, H.C. Kandpal, G.H. Fecher, C. Felser, J. Phys.: Condens. Matter 18, 6171 (2006)
I. Galanakis, K. Özdogan, E. Sasioglu, B. Aktas, Phys. Rev. B 75, 172405 (2007)
H. Akinaga, T. Manago, M. Shirai, Jpn J. Appl. Phys. 39, L1118 (2000)
H. Akai, M. Ogura, Phys. Rev. Lett. 97, 026401 (2006)
N. Long, M. Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)
L. Bergqvist, P.H. Dederichs, J. Phys.: Condens. Matter 19, 216220 (2007)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996)
V.I. Anisimov, O. Gunnarsson, Phys. Rev. B 43, 7570 (1991)
K. Schwarz, P. Blaha, Comput. Mater. Sci. 28, 259 (2003)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944)
N. Long, private communication
V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993)
H. Akai, Phys. Rev. Lett. 81, 3002 (1998)
G.K. Madsen, P. Novák, Calculating the effective U in APW methods. NiO WIEN2k-Textbooks, http://www.WIEN2k.at/reg_user/textbooks
F. Duan, J. Guojun, Introduction to Condensed Matter Physics (World Scientific, Singapore, 2005)
M. Nakao, Phys. Rev. B 77, 134414 (2008)
M.S. Miao, W.R.L. Lambrecht, Phys. Rev. B 71, 064407 (2005)
M.S. Miao, W.R.L. Lambrecht, Phys. Rev. B 71, 214405 (2005)
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Foroughpour, M., Davatolhagh, S. & Tabatabaeifar, AH. Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion. Eur. Phys. J. B 86, 78 (2013). https://doi.org/10.1140/epjb/e2012-30929-8
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DOI: https://doi.org/10.1140/epjb/e2012-30929-8