|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM347789552 |
| 003 |
DE-627 |
| 005 |
20231226034653.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2023 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.27015
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n1159.xml
|
| 035 |
|
|
|a (DE-627)NLM347789552
|
| 035 |
|
|
|a (NLM)36264287
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Pascale, Fabien
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds
|
| 264 |
|
1 |
|c 2023
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 29.11.2022
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2022 Wiley Periodicals LLC.
|
| 520 |
|
|
|a The ferromagnetic and antiferromagnetic wave functions of the KMnF3 perovskite have been evaluated quantum-mechanically by using an all electron approach and, for comparison, pseudopotentials on the transition metal and the fluorine ions. It is shown that the different number of α and β electrons in the d shell of Mn perturbs the inner shells, with shifts between the α and β eigenvalues that can be as large as 6 eV for the 3s level, and is far from negligible also for the 2s and 2p states. The valence electrons of F are polarized by the majority spin electrons of Mn, and in turn, spin polarize their 1s electrons. When a pseudopotential is used, such a spin polarization of the core functions of Mn and F can obviously not take place. The importance of such a spin polarization can be appreciated by comparing (i) the spin density at the Mn and F nuclear position, and then the Fermi contact constant, a crucial quantity for the hyperfine coupling, and (ii) the ferromagnetic-antiferromagnetic energy difference, when obtained with an all electron or a pseudopotential scheme, and exploring how the latter varies with pressure. This difference is as large as 50% of the all electron datum, and is mainly due to the rigid treatment of the F ion core. The effect of five different functionals on the core spin polarization is documented
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Fermi contact constant
|
| 650 |
|
4 |
|a KMnF3 perovskite
|
| 650 |
|
4 |
|a comparison of the all electron
|
| 650 |
|
4 |
|a effect of the adopted functional
|
| 650 |
|
4 |
|a large core and small core results
|
| 650 |
|
4 |
|a spin density function
|
| 650 |
|
4 |
|a spin density profiles
|
| 650 |
|
4 |
|a spin polarization of the inner shells
|
| 700 |
1 |
|
|a Doll, Klaus
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Gentile, Francesco Silvio
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Dovesi, Roberto
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 2 vom: 15. Jan., Seite 65-75
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:44
|g year:2023
|g number:2
|g day:15
|g month:01
|g pages:65-75
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.27015
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 44
|j 2023
|e 2
|b 15
|c 01
|h 65-75
|