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|a 10.1002/jcc.27306
|2 doi
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|a eng
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|a Pascale, F
|e verfasserin
|4 aut
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|a Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites
|b KScF
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|c 2024
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 12.04.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 Wiley Periodicals LLC.
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|a The KScF 3 perovskite has been used as a model for investigating the relative importance of the Jahn-Teller (JT) lift of degeneracy, the ScF 6 octahedra rotation (OR), and the quadrupole-quadrupole interaction linked to different occupancy of the Sc t 2 g subshell in various sites of the unit cell (orbital ordering, OO). The group-subgroup sequence P m 3 ¯ m , P 4 m m m , P 4 m b m , and P n m a , supplemented by C m m m and I 4 m c m , has been explored by using an all electron Gaussian type basis set, hybrid functionals, and the CRYSTAL17 code. The JT lift of degeneracy provides a stabilization about 5 times larger than the sum of the OO and OR effects. The energy gained in the transition from P 4 m m m to P 4 m b m , consisting in a rotation of the octahedra around the c axis, is 1077 μ E h . From P 4 m b m to P n m a , additional rotations around the a and b axes are possible, and the d Sc electron can occupy a different t 2 g orbital, with a total energy reduction of 2318 μ E h . The rotation of the octahedra reduces the strength of superexchange: in going from P 4 m m m to P n m a the G-AFM stabilization with respect to FM shrinks by a factor 4
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|a Journal Article
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|a Jahn‐Teller deformation
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|a KScF
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|a density functional calculation
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| 650 |
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|a magnetic ordering
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|a octahedra rotation
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| 650 |
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|a orbital ordering
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| 650 |
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|a phase transition
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1 |
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|a D'Arco, P
|e verfasserin
|4 aut
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1 |
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|a Lebègue, S
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dovesi, R
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 14 vom: 30. Apr., Seite 1067-1077
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:45
|g year:2024
|g number:14
|g day:30
|g month:04
|g pages:1067-1077
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|u http://dx.doi.org/10.1002/jcc.27306
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