76013 20200117213747.0 doi 10.1103/PhysRevB.98.195108 sideral 108926 ART-2018-108926 eng Natoli, C.R. Simple model of the ground state and spin-orbital excitations of free and adsorbed Fe(II) phthalocyanine molecules 2018 Access copy available to the general public Unrestricted 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. info:eu-repo/grantAgreement/EUR/COST/MP1306-EUSPEC info:eu-repo/grantAgreement/ES/DGA/FEDER info:eu-repo/grantAgreement/ES/DGA-FSE/E12-17R-RASMIA info:eu-repo/grantAgreement/ES/MINECO/MAT2017-83468-R info:eu-repo/semantics/openAccess by-nc http://creativecommons.org/licenses/by-nc/3.0/es/ 1.502 2018 Electronic, Optical and Magnetic Materials 2018 Q1 Condensed Matter Physics 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Kruger, P. Yoshimoto, Y. (orcid)0000-0002-6517-1236 Bartolome, J. Universidad de Zaragoza (orcid)0000-0002-0047-1772 Bartolome, F. Universidad de Zaragoza 2003 395 Universidad de Zaragoza Dpto. Física Materia Condensa. Área Física Materia Condensada 98, 19 (2018), 195108 [10 pp] Phys. Rev. B Physical Review B 2469-9950 385442 http://zaguan.unizar.es/record/76013/files/texto_completo.pdf Versión publicada 24619 http://zaguan.unizar.es/record/76013/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:76013 articulos driver 2020-01-17-21:30:17 ARTICLE