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Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A2BB′O6 (A=Ca, Sr Ba; B,B′=Transition Metal Elements)

Published online by Cambridge University Press:  03 June 2015

S. H. Chen ,
Z. R. Xiao ,
Y. P. Liu  and
Y. K. Wang
S. H. Chen*
Affiliation:
Institute of Physics, Academia Sinica, Taipei 11529, Taiwan
Z. R. Xiao*
Affiliation:
Graduate Institute of Applied Physics, National Chengchi University, Taipei 11605, Taiwan
Y. P. Liu*
Affiliation:
Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan
Y. K. Wang*
Affiliation:
Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan
*
Corresponding author.Email:[email protected]
Email:[email protected]
Email:[email protected]
Email:[email protected]
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Abstract

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the double perovskites structures of Sr2BB'O6 where BB' pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB'O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pπ-B'(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HM property of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearly Mott-Insulators. In the future, it is hoped that there will be further experimental confirmation for these possible HM-AFM candidates.

Keywords

75.10.Lp71.20.-b75.30.-m75.50.EeHalf-metal antiferromagnetGGA + Usuperexchangegeneralized double exchange
Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 2 , February 2013 , pp. 526 - 539
Copyright
Copyright © Global Science Press Limited 2013

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References

[1]de Groot, R. A., Mueller, F. M., van Engen, P. G., and Buschow, K. H. J., Phys. Rev. Lett. 50, 2024 (1983).CrossRefGoogle Scholar
[2]Park, J.-H., Vescovo, E., Kim, H.-J., Kwon, C., Ramesh, R., and Venkatesan, T., Nature (London) 392, 794 (1998).Google Scholar
[3]Kobayashi, K.-I., Kimura, T., Sawada, H., Terakura, K., and Tokura, Y., Nature (London) 395, 677 (1998).Google Scholar
[4]Pickett, W. E. and Moodera, J. S., Phys. Today 54, 39 (2001).CrossRefGoogle Scholar
[5]Jeng, H.-T. and Guo, G. Y., Phys. Rev. B 65, 094429 (2002).CrossRefGoogle Scholar
[6]Schwarz, K., J. Phys. F: Met. Phys. 16, L211 (1986).Google Scholar
[7]Pickett, W. E. and Singh, D. J., Phys. Rev. B 53, 1146 (1996).CrossRefGoogle Scholar
[8]Jeng, H.-T. and Guo, G. Y., Phys. Rev. B 67, 094438 (2003).Google Scholar
[9]Park, M. S., Kwon, S. K., Youn, S. J. and Min, B. I., Phys. Rev. B 59, 10018 (1999).Google Scholar
[10]Shirai, M., Ogawa, T., Kitagawa, I. and Suzuki, N., J. Magn. Magn. Mater. 177-181, 1383 (1998).Google Scholar
[11]Park, J. H., Kwon, S. K. and Min, B. I., Physica B 281/282, 703 (2000).Google Scholar
[12]van Leuken, H. and de Groot, R. A., Phys. Rev. Lett. 74, 1171 (1995).CrossRefGoogle Scholar
[13]Salioglu, E., Phys. Rev. B 79, 100406 (2009).CrossRefGoogle Scholar
[14]Wurmehl, S., Kandpal, H. C., Fecher, G. H., and Fecher, C., Jurnal Phys.: Condens. Matter, 18, 6171 (2006).Google Scholar
[15]Galanakis, I., Özdogan, K., Sasioglu, E., and Aktas, B., Phys. Rev. B 75, 172405 (2007).Google Scholar
[16]Luo, H., Ma, L., Zhu, Z., Wu, G., Liu, H., Qu, J. and Li, Y., Physica B 403, 1797 (2008).Google Scholar
[17]Jörgen, , Balke, B., Fecher, G. H. and Felser, C., Phys. Rev. B 77, 054406 (2008).Google Scholar
[18]Park, M. S., Kwon, S. K., and Min, B. I., Phys. Rev. B 64, 100403 (R) (2001).Google Scholar
[19]NaKao, M., Phys. Rev. B 83, 214404 (2011).Google Scholar
[20]NaKao, M., Phys. Rev. B 74, 172404 (2006).Google Scholar
[21]NaKao, M., Phys. Rev. B 77,134414 (2008).Google Scholar
[22]Park, J. H., Kwon, S. K., and Min, B. I., Phys. Rev. B 65, 174401 (2002).Google Scholar
[23]Küdderitzsch, D., Hergert, W., Szotek, Z. and Temmerman, W. M., Phys. Rev. B 68, 125114 (2003).CrossRefGoogle Scholar
[24]Galanakis, I., Özdogan, K., Sasioglu, E., and Aktas, B., Phys. Rev. B 75, 092407 (2007).Google Scholar
[25]Akai, H. and Ogura, M., Phys. Rev. Lett. 97, 026401 (2006).Google Scholar
[26]Bergqvist, L. and Dederichs, P. H., Jurnal Phys.: Condens. Matter, 19, 216220 (2007).Google Scholar
[27]Pickett, W. E., Phys. Rev. B 57, 10613 (1998).Google Scholar
[28]Wang, Y. K. and Guo, G. Y., Phys. Rev. B 73, 064424 (2006).Google Scholar
[29]Chen, S. H., Xiao, Z. R., Liu, Y. P. and Wang, Y. K., J. Appl. Phys. 137018JAP (2010).Google Scholar
[30]Wang, Y. K., Lee, P. H. and Guo, G. Y., Phys. Rev. B 80, 224418 (2009).Google Scholar
[31]Pardo, V. and Pickett, W. E., Phys. Rev. B 80, 054415 (2009).Google Scholar
[32]Lee, K. W. and Pickett, W. E., Phys. Rev. B 77, 115101 (2008).Google Scholar
[33]Sasioglu, E., Friedrich, C. and Blügel, S., Phys. Rev. B 83, 121101 (2011).Google Scholar
[34]Blöchl, P. E., Phys. Rev. B 50, 17953 (1994); Kresse, G. and Joubert, D., Phys. Rev. B 59, 1758 (1999).Google Scholar
[35]Kresse, G., and Hafner, J., Phys. Rev. B 48, 13115 (1993); Kresse, G. and Furthmüller, J., Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).CrossRefGoogle Scholar
[36]Blaha, P., Schwarz, K., Madsen, G. K. H., Kvasnicka, D., and Luitz, J., wien2K, , An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties Techn. University Wien, Austria, (2005).Google Scholar
[37]Andersen, O. K., Phys. Rev. B 12, 3060, (1975).CrossRefGoogle Scholar
[38]Koelling, D. D. and Arbman, G. O., J. Phys. F: Met. Phys. 5, 2041 (1975).Google Scholar
[39]Blöchl, P. E., Jepsen, O., and Andersen, O. K., Phys. Rev. B 49, 16223 (1994).Google Scholar
[40]Anisimov, V. I., Solovyev, I. V., Korotin, M. A., Czyzyk, M. T., and Sawatzky, G. A., Phys. Rev. B 48, 16929 (1993).CrossRefGoogle Scholar
[41]Anisimov, V. I., Aryasetiawan, F., and Lichtenstein, A.I., J. Phys.: Condens. Matter 9, 767 (1997).Google Scholar
[42]Solovyev, I. V., Dederichs, P. H. and Anisimov, V. I., Phys. Rev. B 50, 16861 (1994).CrossRefGoogle Scholar
[43]Zener, C., Phys. Rev. 82, 403 (1951).Google Scholar
[44]Solovyev, I. V. and Terakura, K., Phys. Rev. Lett 82, 2959 (1999).Google Scholar
[45]Solovyev, I. V. and Terakura, K., in Electronic Structure and Magnetism of Complex Materials, edited by Singh, D. J. and Papaconstantopoulos, D. A. (Springer-Verlag, Berlin, 2003).Google Scholar
[46]Jeng, H.-T. and Guo, G. Y., Phys. Rev. B 67, 094438 (2003).Google Scholar
[47]Wu, H., Phys. Rev. B 64, 125126 (2001).Google Scholar