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Pressure-induced spin state transition in BiFeO3: an ab initio electronic structure calculation

Published online by Cambridge University Press:  12 August 2014

Satyanarayan Patel  and
Sudhir K. Pandey
Satyanarayan Patel*
Affiliation:
School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175001, India
Sudhir K. Pandey
Affiliation:
School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175001, India
*
ae-mail: [email protected]
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Abstract

In this work, we study the pressure-induced spin state transition in BiFeO3 by using ab initio electronic structure calculations. The applied pressure is simulated through lattice compression. The Fe ion is found to be in the high-spin (S = 5/2) state in the insulating ground state. Along with Bi6p, Feeg and O2p orbitals are also found to be important in deciding the transport behaviour of the compound. At about 38 GPa the spin state of the Fe ion changes from high-spin to low-spin (S = 1/2) accompanied by the corresponding insulator to metal transition. This pressure is found to be in fairly good agreement with that observed experimentally.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 67 , Issue 2 , August 2014 , 20602
Copyright
© EDP Sciences, 2014

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References

Thornton, M.J., Ziese, M., in Spin Electronics, Lecture Notes in Physics, edited by Thornton, M.J., Ziese, M., vol. 569 (Springer, Berlin, Heidelberg, 2001)Google Scholar
Prinz, G.A., Science 282, 1660 (1998)CrossRef
Wolf, S., Awschalom, D., Buhrman, R., Daughton, J., Von Molnar, S., Roukes, M., Chtchelkanova, A.Y., Treger, D., Science 294, 1488 (2001)CrossRef
Žutić, I., Fabian, J., Sarma, S.D., Rev. Mod. Phys. 76, 323 (2004)CrossRef
Lines, M.E., Glass, A.M., Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1977)Google Scholar
Scott, J.F., Ferroelectric Memories, vol. 3 (Springer-Verlag, Berlin Heidelberg, 2000)CrossRefGoogle Scholar
Wang, K., Liu, J.-M., Ren, Z., Adv. Phys. 58, 321 (2009)CrossRef
Kundys, B., Viret, M., Colson, D., Kundys, D., Nat. Mater. 9, 803 (2010)CrossRef
Park, T.-J., Papaefthymiou, G.C., Viescas, A.J., Moodenbaugh, A.R., Wong, S.S., Nano Lett. 7, 766 (2007)CrossRef
Zhu, L., Yao, K., Liu, Z., Zhang, D., Phys. Lett. A 373, 2374 (2009)CrossRef
Hill, N.A., J. Phys. Chem. B 104, 6694 (2000)CrossRef
Kubel, F., Schmid, H., Acta Crystallogr. B: Struct. Sci. 46, 698 (1990)CrossRef
Sosnowska, I., Neumaier, T.P., Steichele, E., J. Phys. C.: Solid State Phys. 15, 4835 (1982)CrossRef
Bucci, J., Robertson, B., James, W., J. Appl. Crystallogr. 5, 187 (1972)CrossRef
Teague, J.R., Gerson, R., James, W., Solid State Commun. 8, 1073 (1970)CrossRef
Gavriliuk, A.G., Struzhkin, V.V., Lyubutin, I.S., Ovchinnikov, S.G., Hu, M.Y., Chow, P., Phys. Rev. B 77, 155112 (2008)CrossRef
Lyubutin, I., Ovchinnikov, S., Gavriliuk, A., Struzhkin, V., Phys. Rev. B 79, 085125 (2009)CrossRef
Blaauw, C., Van der Woude, F., J. Phys. C.: Solid State Phys. 6, 1422 (1973)CrossRef
González-Vázquez, O., Íñiguez, J., Phys. Rev. B 79, 064102 (2009)CrossRef
Neaton, J., Ederer, C., Waghmare, U., Spaldin, N., Rabe, K., Phys. Rev. B 71, 014113 (2005)CrossRef
Ravindran, P., Vidya, R., Kjekshus, A., Fjellvåg, H., Eriksson, O., Phys. Rev. B 74, 224412 (2006)CrossRef
Guennou, M., Bouvier, P., Chen, G.S., Dkhil, B., Haumont, R., Garbarino, G., Kreisel, J., Phys. Rev. B 84, 174107 (2011)CrossRef
http://elk.sourceforge.net.
Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Constantin, L.A., Sun, J., Phys. Rev. Lett. 103, 026403 (2009)CrossRef
Bultmark, F., Cricchio, F., Grånäs, O., Nordström, L., Phys. Rev. B 80, 035121 (2009)CrossRef
Kasinathan, D., Kuneš, J., Koepernik, K., Diaconu, C.V., Martin, R.L., Prodan, I.D., Scuseria, G.E., Spaldin, N., Petit, L., Schulthess, T.C., Phys. Rev. B 74, 195110 (2006)CrossRef
Pandey, S.K., Phys. Rev. B 84, 094407 (2011)CrossRef
Pandey, S.K., Phys. Rev. B 86, 085103 (2012)CrossRef
Clark, S., Robertson, J., Appl. Phys. Lett. 94, 022902 (2009)CrossRef
Ravindran, P., Vidya, R., Kjekshus, A., Fjellvåg, H., Eriksson, O., Phys. Rev. 74, 224412 (2006)CrossRef
Vinet, P., Rose, J.H., Ferrante, J., Smith, J.R., J. Phys. Condens. Matter 1, 1941 (1989)CrossRef
Yaakob, M., Taib, M., Deni, M., Chandra, A., Lu, L., Yahya, M., Ceram. Int. 39, S283 (2013)CrossRef