Simple model of the ground state and spin-orbital excitations of free and adsorbed Fe(II) phthalocyanine molecules
Natoli, C.R. ; Kruger, P. ; Yoshimoto, Y. ; Bartolome, J. (Universidad de Zaragoza) ; Bartolome, F. (Universidad de Zaragoza)
Resumen: We investigate the ground state and low-energy spin-orbital excitations of a single iron(II) phthalocyanine molecule in isolation and on an oxidized Cu(110) surface. Considering the subspace spanned by the three lowest spin-triplet states of (3)A(2g) and E-3(g) symmetry, we diagonalize the Hamiltonian made of the anisotropic spin-orbit interaction and the ligand field splitting Delta, defined as the energy difference between E-3(g) and (3)A(2g). We find that the ground state switches from a E-3(g)-like state with large orbital moment and out-of-plane easy axis for Delta < -60 meV to a (3)A(2g)-like singlet state with in-plane easy axis for Delta > -60 meV. The analysis of the first excited states in the two regimes explains the zero-field splitting data reported for beta-FePc as well as for FePc molecules adsorbed on an oxidized Cu(110) surface [N. Tsukahara et al., Phys. Rev. Lett. 102, 167203 (2009)]. Importantly, the calculated magnetic susceptibility obtained with the ab initio value Delta = 93 meV compares remarkably well with the experimental data of beta-FePc in the whole available temperature range of 1-300 K.
Idioma: Inglés
DOI: 10.1103/PhysRevB.98.195108
Año: 2018
Publicado en: Physical Review B 98, 19 (2018), 195108 [10 pp]
ISSN: 2469-9950
Factor impacto SCIMAGO: 1.502 - Electronic, Optical and Magnetic Materials (Q1) - Condensed Matter Physics (Q1)
Financiación: info:eu-repo/grantAgreement/EUR/COST/MP1306-EUSPEC
Financiación: info:eu-repo/grantAgreement/ES/DGA/FEDER
Financiación: info:eu-repo/grantAgreement/ES/DGA-FSE/E12-17R-RASMIA
Financiación: info:eu-repo/grantAgreement/ES/MINECO/MAT2017-83468-R
Tipo y forma: Article (Published version)
Área (Departamento): Área Física Materia Condensada (Dpto. Física Materia Condensa.)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes.
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Idioma: Inglés
DOI: 10.1103/PhysRevB.98.195108
Año: 2018
Publicado en: Physical Review B 98, 19 (2018), 195108 [10 pp]
ISSN: 2469-9950
Factor impacto SCIMAGO: 1.502 - Electronic, Optical and Magnetic Materials (Q1) - Condensed Matter Physics (Q1)
Financiación: info:eu-repo/grantAgreement/EUR/COST/MP1306-EUSPEC
Financiación: info:eu-repo/grantAgreement/ES/DGA/FEDER
Financiación: info:eu-repo/grantAgreement/ES/DGA-FSE/E12-17R-RASMIA
Financiación: info:eu-repo/grantAgreement/ES/MINECO/MAT2017-83468-R
Tipo y forma: Article (Published version)
Área (Departamento): Área Física Materia Condensada (Dpto. Física Materia Condensa.)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. Exportado de SIDERAL (2020-01-17-21:30:17)
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Record created 2018-12-19, last modified 2020-01-17