Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3
We investigated the electronic and magnetic properties of KCuF3 and KCu0.875Mg0.125F3 crystals by means of Density Functional periodic computations at the B3LYP level of theory. We considered four possible magnetic ordering of the unpaired electrons on copper ions. Both materials are correctly predi...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2018/9164270 |
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| author | Fausto Cargnoni Simone Cenedese Paolo Ghigna Mario Italo Trioni Marco Scavini |
| author_facet | Fausto Cargnoni Simone Cenedese Paolo Ghigna Mario Italo Trioni Marco Scavini |
| author_sort | Fausto Cargnoni |
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| description | We investigated the electronic and magnetic properties of KCuF3 and KCu0.875Mg0.125F3 crystals by means of Density Functional periodic computations at the B3LYP level of theory. We considered four possible magnetic ordering of the unpaired electrons on copper ions. Both materials are correctly predicted as being 1D antiferromagnetic insulators, and the superexchange parameters in the crystallographic ab planes and along the c direction measure +10 and -600 K, respectively. Residual spin polarization is found also on fluorine atoms, in agreement with literature results. We found a complete orbital ordering at Cu sites: in the copper reference frame dxy, dyz, dxz, and dz2 orbitals contain about 2 electrons each, while the dx2-y2 orbital is only partially filled. The perturbation induced by doping of KCuF3 with Mg is very strong and localized on the first shell of F neighbours. Mg has a very small influence on the ordering of the 3d orbitals of copper and on the Cu-Cu magnetic superexchange parameters but reduces significantly the absolute energy differences between the antiferromagnetic ground state and the ferromagnetic phase, in agreement with the experiment. The absence of long range effects makes Mg a suitable dopant for the investigation of strongly correlated electronic systems by means of orbital dilution. |
| format | Article |
| id | doaj-art-fe651d9013394cd1b20afed1dccb11d4 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-fe651d9013394cd1b20afed1dccb11d42025-02-03T06:11:15ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242018-01-01201810.1155/2018/91642709164270Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3Fausto Cargnoni0Simone Cenedese1Paolo Ghigna2Mario Italo Trioni3Marco Scavini4Consiglio Nazionale delle Ricerche, Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, 20133 Milano, ItalyConsiglio Nazionale delle Ricerche, Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, 20133 Milano, ItalyDipartimento di Chimica, Università di Pavia and Unità INSTM di Pavia, Viale Taramelli 13, 27100 Pavia, ItalyConsiglio Nazionale delle Ricerche, Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, 20133 Milano, ItalyConsiglio Nazionale delle Ricerche, Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, 20133 Milano, ItalyWe investigated the electronic and magnetic properties of KCuF3 and KCu0.875Mg0.125F3 crystals by means of Density Functional periodic computations at the B3LYP level of theory. We considered four possible magnetic ordering of the unpaired electrons on copper ions. Both materials are correctly predicted as being 1D antiferromagnetic insulators, and the superexchange parameters in the crystallographic ab planes and along the c direction measure +10 and -600 K, respectively. Residual spin polarization is found also on fluorine atoms, in agreement with literature results. We found a complete orbital ordering at Cu sites: in the copper reference frame dxy, dyz, dxz, and dz2 orbitals contain about 2 electrons each, while the dx2-y2 orbital is only partially filled. The perturbation induced by doping of KCuF3 with Mg is very strong and localized on the first shell of F neighbours. Mg has a very small influence on the ordering of the 3d orbitals of copper and on the Cu-Cu magnetic superexchange parameters but reduces significantly the absolute energy differences between the antiferromagnetic ground state and the ferromagnetic phase, in agreement with the experiment. The absence of long range effects makes Mg a suitable dopant for the investigation of strongly correlated electronic systems by means of orbital dilution.http://dx.doi.org/10.1155/2018/9164270 |
| spellingShingle | Fausto Cargnoni Simone Cenedese Paolo Ghigna Mario Italo Trioni Marco Scavini Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 Advances in Condensed Matter Physics |
| title | Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 |
| title_full | Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 |
| title_fullStr | Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 |
| title_full_unstemmed | Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 |
| title_short | Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 |
| title_sort | electronic structure and magnetic coupling of pure and mg doped kcuf3 |
| url | http://dx.doi.org/10.1155/2018/9164270 |
| work_keys_str_mv | AT faustocargnoni electronicstructureandmagneticcouplingofpureandmgdopedkcuf3 AT simonecenedese electronicstructureandmagneticcouplingofpureandmgdopedkcuf3 AT paologhigna electronicstructureandmagneticcouplingofpureandmgdopedkcuf3 AT marioitalotrioni electronicstructureandmagneticcouplingofpureandmgdopedkcuf3 AT marcoscavini electronicstructureandmagneticcouplingofpureandmgdopedkcuf3 |