DOI: 10.1524/zkri.216.2.71.20335. Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C<sub>60</sub> superconductors and manganites

Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites

10.1524/zkri.216.2.71.20335

Crossref journal-article

Walter de Gruyter GmbH

Zeitschrift für Kristallographie - Crystalline Materials (374)

Abstract

Abstract The recent progress of the accurate charge density studies by the Maximum Entropy Method(MEM) utilizing X-ray powder diffraction is reviewed with some examples. Results for PrBCO (PrBa2Cu3O7-δ), YBCO (YBa2Cu3O7-δ), C60 superconductors (Rb2CsC60, K2RbC60, Na2RbC60) and the layered manganite, NdSr2Mn2O7, which is well known as colossal magnetoresistive (CMR)-related material, are given. For non-super conductor, PrBCO, it is found in the MEM charge density that there exist directional robes of the charge density from Pr atom toward the O atoms in the CuO2 conduction planes. On the other hand, for a very well known high Tc super conductor, YBCO, appreciable charge densities in the interatomic region around the Y atom is not recognized in the MEM charge density. The distinct difference of the charge densities between PrBCO and YBCO presents clear experimental evidence of the hybridization between Pr(4f)–O(2pπ) orbitals which supports the idea that the hole trapping by the hybridizes states suppresses the superconductivity in PrBCO. The MEM charge densities of the fullerene superconductors, Rb2CsC60, K2RbC60 and Na2RbC60, show distinct structural differences from that of non-superconductors, C60 and Li2CsC60, reflecting the superconducting properties. And the charge deficiencies of the doped metal atoms, which should be associated with charge transfer from the metal atoms to the C60 molecule seems to have strong correlation to the superconducting transition temperature, Tc. As the bigger the charge charge trnsfer, the higher the Tc. In the accurate MEM charge density of antiferromagnetic manganite, NdSr2Mn2O7,the direct imaging of spontaneous ordering of the dx 2-y 2 orbital indicating anisotropic exchange couplings between the local-spins on the Mn sites, which causes an unique layered-type spin order. The theoretical background of the MEM is also mentioned in some detail.

Bibliography

Takata, M., Nishibori, E., & Sakata, M. (2001). Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites. Zeitschrift FÃ¼r Kristallographie - Crystalline Materials, 216(2), 71â86.

Authors 3

M. Takata (first)
E. Nishibori (additional)
M. Sakata (additional)

References 70 Referenced 117

10.1103/PhysRevB.57.R5594 / Phys. Rev. by Akimoto T. (1998)
10.1103/PhysRev.100.675
10.1016/0921-4534(93)90174-O / Physica by Andersson M. (1993)
10.1107/S0567739474000337 / Acta Crystallogr. by Becker P. J. (1974)
{'key': 'p_40', 'first-page': '736', 'volume': '80', 'author': 'Bendele G. M.', 'year': '1998', 'journal-title': 'Phys. Rev.'} / Phys. Rev. by Bendele G. M. (1998)
10.1107/S010876738800354X / Acta Crystallogr. by Bricogne G. (1988)
10.1103/PhysRevB.34.1314 / Phys. Rev. by van Camp P. E. (1986)
10.1103/PhysRevLett.33.1339
10.1038/298049a0
{'key': 'p_45', 'first-page': '4127', 'volume': '18', 'author': 'Denteneer P. J. H.', 'year': '1985', 'journal-title': 'J. Phys.'} / J. Phys. by Denteneer P. J. H. (1985)
10.1107/S0108767393012802 / Acta Crystallogr. by De Vries R. Y. (1994)
10.1103/PhysRevLett.70.3471
10.1038/352701a0
10.1103/PhysRevLett.82.4452
10.1103/PhysRevB.41.6372 / Phys. Rev. by Guo G. Y. (1990)
10.1103/PhysRevLett.42.662
10.1143/JJAP.38.L65
10.1016/S0167-2738(98)00033-2
10.7567/JJAPS.38S1.93 / Jap. J. Appl. Phys. by Ikeda T. (1999)
10.1107/S0108768194010360 / Acta Crystallogr. by Iversen B. B. (1995)
10.1080/01418619508236261
10.1126/science.264.5157.413
10.1080/13642818408246503 / Phil. Mag. by Jones R. (1984)
10.1103/PhysRevB.23.2897 / Phys. Rev. by Kenton A. C. (1981)
10.1143/JPSJ.63.4521
10.1088/0953-8984/5/44/015
10.1143/JJAP.38.5535
10.1107/S0021889892012883
10.1107/S0108767394006173 / Acta Crystallogr. by Kumazawa S. (1995)
10.1126/science.270.5238.961
10.1126/science.272.5258.80
10.1103/PhysRevB.57.R13993 / Phys. Rev. by Maezono R. (1998)
10.1143/JPSJ.67.405
10.1103/PhysRevB.61.R7827 / Phys. Rev. by Moritomo Y. (2000)
10.1103/PhysRevLett.80.1932
10.1016/0921-4534(90)90572-V
10.1143/JJAP.38.504
10.1016/S0009-2614(98)01133-6
10.1088/0953-8984/2/38/005
10.1209/0295-5075/32/4/009
10.1107/S0021889869006558
10.1002/pssb.2221430214
10.1107/S0108767386098860 / Acta Crystallogr. by Saka T. (1986)
10.1107/S0021889890008214
10.1107/S0108767389012377 / Acta Crystallogr. by Sakata M. (1990)
10.1107/S0108768192001770 / Acta. Crystallogr. by Sakata M. (1992)
10.1038/328604a0
10.1107/S0108767386099312 / Acta Crystallogr. by Spackman M. A. (1986)
10.1107/S0108767391001447 / Acta Crystallogr. by Spackman M. A. (1991)
10.1038/351632a0
10.1515/zna-1993-1-219 / Z. Naturforsch. by Takata M. (1993)
10.1143/JJAP.38.122
10.1143/JPSJ.68.2190
10.1016/0921-4534(96)00082-2 / Physica by Takata M. (1996)
10.1103/PhysRevLett.78.3330
10.1107/S0108767395014917
10.1107/S0108767393011523 / Acta Crystallogr. by Takata M. (1994)
10.1016/0921-4534(96)80010-4 / Physica by Takata M. (1996)
10.1038/377046a0
{'key': 'p_104', 'first-page': '85', 'volume': '35', 'author': 'Takata M.', 'year': '1992', 'journal-title': 'Adv. X-Ray Anal.'} / Adv. X-Ray Anal. by Takata M. (1992)
10.1038/352222a0
10.1209/0295-5075/23/1/010
10.1103/PhysRevB.49.12307 / Phys. Rev. by Tanigaki K. (1994)
10.1103/PhysRevB.24.3417
10.1107/S0021889883011176
10.1016/S0022-3697(99)00026-8
10.1016/0038-1098(74)90938-7
10.1103/PhysRevB.26.5668 / Phys. Rev. by Yin M. T. (1982)
10.1103/PhysRevLett.50.1172
10.1103/PhysRevB.21.4785 / Phys. Rev. by Zunger A. (1980)

Dates

Type	When
Created	21 years, 8 months ago (Dec. 5, 2003, 9:19 a.m.)
Deposited	4 months, 3 weeks ago (April 8, 2025, 5:13 a.m.)
Indexed	1 month ago (July 27, 2025, 3:27 a.m.)
Issued	24 years, 6 months ago (Feb. 1, 2001)
Published	24 years, 6 months ago (Feb. 1, 2001)
Published Online	15 years, 11 months ago (Sept. 25, 2009)
Published Print	24 years, 6 months ago (Feb. 1, 2001)

Funders 0

None

BibTeX

@article{Takata_2001, title={Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites}, volume={216}, ISSN={2194-4946}, url={http://dx.doi.org/10.1524/zkri.216.2.71.20335}, DOI={10.1524/zkri.216.2.71.20335}, number={2}, journal={Zeitschrift für Kristallographie - Crystalline Materials}, publisher={Walter de Gruyter GmbH}, author={Takata, M. and Nishibori, E. and Sakata, M.}, year={2001}, month=feb, pages={71–86} }

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      "year": "1998",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_37",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRev.100.675"
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    {
      "key": "p_38",
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      "first-page": "105",
      "DOI": "10.1016/0921-4534(93)90174-O",
      "volume": "205",
      "author": "Andersson M.",
      "year": "1993",
      "journal-title": "Physica"
    },
    {
      "key": "p_39",
      "doi-asserted-by": "crossref",
      "first-page": "129",
      "DOI": "10.1107/S0567739474000337",
      "volume": "30",
      "author": "Becker P. J.",
      "year": "1974",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_40",
      "first-page": "736",
      "volume": "80",
      "author": "Bendele G. M.",
      "year": "1998",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_41",
      "doi-asserted-by": "crossref",
      "first-page": "517",
      "DOI": "10.1107/S010876738800354X",
      "volume": "44",
      "author": "Bricogne G.",
      "year": "1988",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_42",
      "doi-asserted-by": "crossref",
      "first-page": "1314",
      "DOI": "10.1103/PhysRevB.34.1314",
      "volume": "34",
      "author": "van Camp P. E.",
      "year": "1986",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_43",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.33.1339"
    },
    {
      "key": "p_44",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/298049a0"
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    {
      "key": "p_45",
      "first-page": "4127",
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      "author": "Denteneer P. J. H.",
      "year": "1985",
      "journal-title": "J. Phys."
    },
    {
      "key": "p_46",
      "doi-asserted-by": "crossref",
      "first-page": "383",
      "DOI": "10.1107/S0108767393012802",
      "volume": "50",
      "author": "De Vries R. Y.",
      "year": "1994",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_47",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.70.3471"
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    {
      "key": "p_48",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/352701a0"
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    {
      "key": "p_50",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.82.4452"
    },
    {
      "key": "p_51",
      "doi-asserted-by": "crossref",
      "first-page": "6372",
      "DOI": "10.1103/PhysRevB.41.6372",
      "volume": "41",
      "author": "Guo G. Y.",
      "year": "1990",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_52",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.42.662"
    },
    {
      "key": "p_53",
      "doi-asserted-by": "publisher",
      "DOI": "10.1143/JJAP.38.L65"
    },
    {
      "key": "p_54",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0167-2738(98)00033-2"
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      "first-page": "93",
      "DOI": "10.7567/JJAPS.38S1.93",
      "volume": "38",
      "author": "Ikeda T.",
      "year": "1999",
      "journal-title": "Jap. J. Appl. Phys."
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    {
      "key": "p_56",
      "doi-asserted-by": "crossref",
      "first-page": "580",
      "DOI": "10.1107/S0108768194010360",
      "volume": "51",
      "author": "Iversen B. B.",
      "year": "1995",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_57",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/01418619508236261"
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    {
      "key": "p_59",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/science.264.5157.413"
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    {
      "key": "p_60",
      "doi-asserted-by": "crossref",
      "first-page": "95",
      "DOI": "10.1080/13642818408246503",
      "volume": "49",
      "author": "Jones R.",
      "year": "1984",
      "journal-title": "Phil. Mag."
    },
    {
      "key": "p_61",
      "doi-asserted-by": "crossref",
      "first-page": "2897",
      "DOI": "10.1103/PhysRevB.23.2897",
      "volume": "23",
      "author": "Kenton A. C.",
      "year": "1981",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_62",
      "doi-asserted-by": "publisher",
      "DOI": "10.1143/JPSJ.63.4521"
    },
    {
      "key": "p_63",
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      "doi-asserted-by": "publisher",
      "DOI": "10.1143/JJAP.38.5535"
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      "DOI": "10.1107/S0021889892012883"
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      "first-page": "47",
      "DOI": "10.1107/S0108767394006173",
      "volume": "51",
      "author": "Kumazawa S.",
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    {
      "key": "p_67",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/science.270.5238.961"
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      "DOI": "10.1126/science.272.5258.80"
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      "key": "p_69",
      "doi-asserted-by": "crossref",
      "first-page": "R13993",
      "DOI": "10.1103/PhysRevB.57.R13993",
      "volume": "57",
      "author": "Maezono R.",
      "year": "1998",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_70",
      "doi-asserted-by": "publisher",
      "DOI": "10.1143/JPSJ.67.405"
    },
    {
      "key": "p_71",
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      "first-page": "R7827",
      "DOI": "10.1103/PhysRevB.61.R7827",
      "volume": "61",
      "author": "Moritomo Y.",
      "year": "2000",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "p_72",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.80.1932"
    },
    {
      "key": "p_73",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0921-4534(90)90572-V"
    },
    {
      "key": "p_74",
      "doi-asserted-by": "publisher",
      "DOI": "10.1143/JJAP.38.504"
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    {
      "key": "p_76",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0009-2614(98)01133-6"
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    {
      "key": "p_77",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/2/38/005"
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    {
      "key": "p_78",
      "doi-asserted-by": "publisher",
      "DOI": "10.1209/0295-5075/32/4/009"
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    {
      "key": "p_79",
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      "DOI": "10.1107/S0021889869006558"
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    {
      "key": "p_80",
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      "DOI": "10.1002/pssb.2221430214"
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      "key": "p_81",
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      "first-page": "469",
      "DOI": "10.1107/S0108767386098860",
      "volume": "42",
      "author": "Saka T.",
      "year": "1986",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_82",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0021889890008214"
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    {
      "key": "p_83",
      "doi-asserted-by": "crossref",
      "first-page": "263",
      "DOI": "10.1107/S0108767389012377",
      "volume": "46",
      "author": "Sakata M.",
      "year": "1990",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_85",
      "doi-asserted-by": "crossref",
      "first-page": "591",
      "DOI": "10.1107/S0108768192001770",
      "volume": "48",
      "author": "Sakata M.",
      "year": "1992",
      "journal-title": "Acta. Crystallogr."
    },
    {
      "key": "p_87",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/328604a0"
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    {
      "key": "p_88",
      "doi-asserted-by": "crossref",
      "first-page": "271",
      "DOI": "10.1107/S0108767386099312",
      "volume": "42",
      "author": "Spackman M. A.",
      "year": "1986",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_89",
      "doi-asserted-by": "crossref",
      "first-page": "420",
      "DOI": "10.1107/S0108767391001447",
      "volume": "47",
      "author": "Spackman M. A.",
      "year": "1991",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "p_90",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/351632a0"
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    {
      "key": "p_93",
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      "first-page": "75",
      "DOI": "10.1515/zna-1993-1-219",
      "volume": "48",
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      "year": "1993",
      "journal-title": "Z. Naturforsch."
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