Structural and magnetic properties of orthorhombic LixMnO2 / Kellerman D.G., Medvedeva J.E., Gorshkov V.S., Kurbakov A.I., Zubkov V.G., Tyutyunnik A.P., Trunov V.A. // Solid State Sciences. - 2007. - V. 9, l. 2. - P. 196-204.

ISSN:

12932558

Type:

Article

Abstract:

Rietveld refinement of the crystal and magnetic structures of LixMnO2 (x = 0.98, 1.00, 1.02) are performed using neutron and X-ray measurements. A significant structural disorder due to the presence of manganese ions in lithium positions (MnLi) and lithium ions in manganese ones (LiMn) is found to be a common feature of Li0.98MnO2, Li1.00MnO2, and Li1.02MnO2. An essential anisotropy of the thermal-expansion coefficients of the lithium manganese oxides is observed in the temperature range of 1.5-300 K. Furthermore, the distortion of the oxygen octahedral environment around the manganese ions decreases when the temperature lowers. This is attributed to the strong exchange interactions between parallel exchange-coupled Mn chains. First-principles calculations of the effective exchange-interaction parameters in Li16Mn16O32 confirm the essential antiferromagnetic interactions between the chains. In addition, a hypothetical (Li15Mn)Mn16O32 structure where a lithium atom located between the Mn double layers is replaced by a manganese atom is considered. The calculations reveal that the presence of such defects results in appearance of a ferromagnetic component that agrees with the magnetic measurements. © 2006 Elsevier Masson SAS. All rights reserved.

Author keywords:

Exchange parameter; First-principles calculation; Lithium manganese oxide; Magnetic susceptibility; Neutron diffraction; X-ray diffraction

Index keywords:

Antiferromagnetism; Crystallography; Magnetic properties; Magnetic susceptibility; Manganese; Neutron diffraction; Thermal expansion; X ray diffraction; Antiferromagnetic interactions; Exchange parame

DOI:

10.1016/j.solidstatesciences.2

Смотреть в Scopus:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-33847344768&doi=10.1016%2fj.solidstatesciences.2006.11.013&partnerID=40&md5=e1b039449841e8309bed97f0622204c7

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Link	https://www.scopus.com/inward/record.uri?eid=2-s2.0-33847344768&doi=10.1016%2fj.solidstatesciences.2006.11.013&partnerID=40&md5=e1b039449841e8309bed97f0622204c7
Affiliations	Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya 91, GSP-145, 620041 Ekaterinburg, Russian Federation; Department of Physics, University of Missouri, Rolla, MO 65409, United States; Konstantinov St. Petersburg Nuclear Physics Institute, Russian Academy of Sciences, Gatchina, Leningrad Oblast 188300, Russian Federation; Laboratory Léon Brillouin, CE Saclay, 91191 Gif-sur-Yvette, France
Author Keywords	Exchange parameter; First-principles calculation; Lithium manganese oxide; Magnetic susceptibility; Neutron diffraction; X-ray diffraction
References	Gummow, R.J., Thackeray, M.M., (1994) J. Electrochem. Soc., 141, p. 1178; Gummow, R.J., Liles, D.C., Thackeray, M.M., (1999) Mater. Res. Bull., 328, p. 1249; Myung, S.-T., Komada, S., Kumagai, N., (2002) J. Electrochem. Soc., 149, pp. A1349; Le Gras, F., Strobel, P., Anne, M., Bloch, D., (1997) J. Mater. Chem., 7, p. 2519; Robertson, A.D., Armstrong, A.R., Paterson, A.J., Duncan, M.J., Bruce, P.G., (2003) J. Mater. Chem., 13, p. 2367; Ditrich, G., Hoppe, R., (1969) Z. Anorg. Allg. Chem., 368, p. 262; Ceder, G., Mishra, S.K., (1999) Electrochem. Solid State Lett., 2, p. 550; Greedan, J.E., Raju, N.P., Davidson, I.J., (1997) J. Solid State Chem., 128, p. 209; Kellerman, D.G., Gorshkov, V.S., Zubkov, V.G., Perelyaev, V.A., Galakhov, V.R., Kurmaev, E.Z., Ulenbrock, S., Noimann, M., (1997) Russ. J. Inorg. Chem., 42, p. 1012; Zaboloztkaya, E.V., Zolotukhina, L.V., Gorshkov, V.S., Karelina, V.V., Kellerman, D.G., (2001) Russ. J. Inorg. Chem., 46, p. 1224; Andersen, O.K., Jepsen, O., Sob, M., (1986) Electronic Band Structure and its Applications, , Yussouff M. (Ed), Springer-Verlag, Berlin; Lichtenstein, A.I., Anisimov, V.I., Zaanen, J., (1995) J. Phys. Rev. B, 52, pp. R5467; Croguennec, L., Deniard, P., Brec, R., Lecerf, A., (1995) J. Mater. Chem., 5, p. 1919; Dunitz, J.D., Orgel, L.E., (1957) J. Phys. Chem. Solids, 3, p. 318; Krupichka, S., (1973) Physik der Ferrite und der Magnetiscen Oxide, , Academia Verlag, Prague; Tikadzumi, S., (1987) Physics of Ferromagnetism, Magnetic Characteristics and Practical Use, , Mir, Moscow; Kanamori, J., (1957) J. Prog. Theor. Phys. (Kyoto), 17, p. 197; Fisher, M.E., (1960) Proc. R. Soc. (London) A, 254, p. 66
Correspondence Address	Kellerman, D.G.; Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya 91, GSP-145, 620041 Ekaterinburg, Russian Federation; email: kellerman@ihim.uran.ru
CODEN	SSSCF
Language of Original Document	English
Abbreviated Source Title	Solid State Sci.
Source	Scopus