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Investigations on electronic structure of YMnO3 by electron energy loss spectra and first-principle calculations
Crystal structure and electronic structure of YMnO3 were investigated by X-ray diffraction and transmission electron microscopy related techniques. According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The h...
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| Published in: | Powder diffraction 2019-12, Vol.34 (4), p.339-344 |
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| Main Authors: | , , , , , , , , |
| Format: | Article |
| Language: | English |
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| container_end_page | 344 |
| container_issue | 4 |
| container_start_page | 339 |
| container_title | Powder diffraction |
| container_volume | 34 |
| creator | Wang, S Cai, J Xu, H D Tao, H L Cui, Y Zhang, Z H Song, B Liu, S M M He |
| description | Crystal structure and electronic structure of YMnO3 were investigated by X-ray diffraction and transmission electron microscopy related techniques. According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The hybridization of O 2p with Mn 3d and Y 4d analyzed by the partial DOS was critical to the ferroelectric nature of YMnO3. From the simulation of the energy loss near-edge structure, the fine structure of O K-edge was in good agreement with the experimental spectrum. The valence state of Mn (+3) in YMnO3 was determined by a comparison between experiment and calculations. |
| doi_str_mv | 10.1017/S0885715619000617 |
| format | article |
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According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The hybridization of O 2p with Mn 3d and Y 4d analyzed by the partial DOS was critical to the ferroelectric nature of YMnO3. From the simulation of the energy loss near-edge structure, the fine structure of O K-edge was in good agreement with the experimental spectrum. The valence state of Mn (+3) in YMnO3 was determined by a comparison between experiment and calculations.</description><subject>Crystal structure</subject><subject>Density of states</subject><subject>Electronic structure</subject><subject>Energy</subject><subject>Energy dissipation</subject><subject>Experiments</subject><subject>Ferroelectric materials</subject><subject>Ferroelectricity</subject><subject>Fine structure</subject><subject>First principles</subject><subject>Hybridization</subject><subject>Mathematical analysis</subject><subject>Simulation</subject><subject>Spectrum analysis</subject><subject>Valence</subject><issn>0885-7156</issn><issn>1945-7413</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNo9kE9LxDAQxYMouK5-AG8Bz9GZJm3Toyz-WVjZg3rwtKRpsnQJSU1SYb-9LSueHszvzTzmEXKLcI-A9cM7SFnWWFbYAECF9RlZYCNKVgvk52QxYzbzS3KV0gEAUZbFggxr_2NS7vcq98EnGjw1zugcg-81TTmOOo_R0GDp15vfctoe_w3UeBP3R-pCSjQN81BR5Ttq-5gyG2LvdT84Q7VyenSnhGtyYZVL5uZPl-Tz-elj9co225f16nHDBpQ8swJqIwWaVlloZdW2SkldFBJ4xYU0XItO8YnyDhtrUUiJCApshdiBgIYvyd3p7hDD9zi9uDuEMfopclfwuZlpQfJfUDleEg</recordid><startdate>20191201</startdate><enddate>20191201</enddate><creator>Wang, S</creator><creator>Cai, J</creator><creator>Xu, H D</creator><creator>Tao, H L</creator><creator>Cui, Y</creator><creator>Zhang, Z H</creator><creator>Song, B</creator><creator>Liu, S M</creator><creator>M He</creator><general>Cambridge University Press</general><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>S0W</scope></search><sort><creationdate>20191201</creationdate><title>Investigations on electronic structure of YMnO3 by electron energy loss spectra and first-principle calculations</title><author>Wang, S ; 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According to the density of states (DOS), the individual interband transitions to energy loss peaks in the low energy loss spectrum were assigned. The hybridization of O 2p with Mn 3d and Y 4d analyzed by the partial DOS was critical to the ferroelectric nature of YMnO3. From the simulation of the energy loss near-edge structure, the fine structure of O K-edge was in good agreement with the experimental spectrum. The valence state of Mn (+3) in YMnO3 was determined by a comparison between experiment and calculations.</abstract><cop>Woodbury</cop><pub>Cambridge University Press</pub><doi>10.1017/S0885715619000617</doi><tpages>6</tpages></addata></record> |
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| ispartof | Powder diffraction, 2019-12, Vol.34 (4), p.339-344 |
| issn | 0885-7156 1945-7413 |
| language | eng |
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| source | Cambridge University Press |
| subjects | Crystal structure Density of states Electronic structure Energy Energy dissipation Experiments Ferroelectric materials Ferroelectricity Fine structure First principles Hybridization Mathematical analysis Simulation Spectrum analysis Valence |
| title | Investigations on electronic structure of YMnO3 by electron energy loss spectra and first-principle calculations |
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