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Volumn 80, Issue 6, 2009, Pages

Lattice-form-dependent orbital shape and charge disproportionation in charge- and orbital-ordered manganites

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EID: 70249085187     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.064402     Document Type: Article
Times cited : (29)

References (51)
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    • The average bond length d̄ for Mn3.5+ is estimated from the fitting of valence-distance (Mn-O bond length) curves calculated by the bond valence sum of Mn3+ and Mn4+.
    • The average bond length d̄ for Mn3.5+ is estimated from the fitting of valence-distance (Mn-O bond length) curves calculated by the bond valence sum of Mn3+ and Mn4+.
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    • The calculated bond valence sum for oxygen shows a value of -2±0.1 for all materials, indicating that doped number is well included in the calculated nominal valence of Mn ions. However, it should be noted that doped holes have strong O2p character in reality.
    • The calculated bond valence sum for oxygen shows a value of -2±0.1 for all materials, indicating that doped number is well included in the calculated nominal valence of Mn ions. However, it should be noted that doped holes have strong O2p character in reality.
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    • Minimal disorder effect is also manifested by the absence of enhancement of the atomic displacement factors [see tables in the Appendix 0 and EPAPS (Ref.)], ensuring the validity of using bond valence sum analysis.
    • Minimal disorder effect is also manifested by the absence of enhancement of the atomic displacement factors [see tables in the Appendix 0 and EPAPS (Ref.)], ensuring the validity of using bond valence sum analysis.
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    • See EPAPS Document No E-PRBMDO-80-012930 for Crystallographic Information File (CIF) data with crystal structural data. For more information on EPAPS, see
    • See EPAPS Document No. E-PRBMDO-80-012930 for Crystallographic Information File (CIF) data with crystal structural data. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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    • Averaged value of V is 3.61 for Pr0.5 Ca0.5 MnO3, and is larger than the nominal value of 3.5. Similar tendency is also found for the single-layer and the double-layer compounds. This would be due to the compressed (stretched) nature of Mn-O (rare-earth/alkaline-earth-O) bond and the resultant charge transfer from Mn site to the rare-earth/alkaline-earth site.
    • Averaged value of V is 3.61 for Pr0.5 Ca0.5 MnO3, and is larger than the nominal value of 3.5. Similar tendency is also found for the single-layer and the double-layer compounds. This would be due to the compressed (stretched) nature of Mn-O (rare-earth/alkaline-earth-O) bond and the resultant charge transfer from Mn site to the rare-earth/alkaline-earth site.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.