000076013 001__ 76013
000076013 005__ 20200117213747.0
000076013 0247_ $$2doi$$a10.1103/PhysRevB.98.195108
000076013 0248_ $$2sideral$$a108926
000076013 037__ $$aART-2018-108926
000076013 041__ $$aeng
000076013 100__ $$aNatoli, C.R.
000076013 245__ $$aSimple model of the ground state and spin-orbital excitations of free and adsorbed Fe(II) phthalocyanine molecules
000076013 260__ $$c2018
000076013 5060_ $$aAccess copy available to the general public$$fUnrestricted
000076013 5203_ $$aWe 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.
000076013 536__ $$9info:eu-repo/grantAgreement/EUR/COST/MP1306-EUSPEC$$9info:eu-repo/grantAgreement/ES/DGA/FEDER$$9info:eu-repo/grantAgreement/ES/DGA-FSE/E12-17R-RASMIA$$9info:eu-repo/grantAgreement/ES/MINECO/MAT2017-83468-R
000076013 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000076013 592__ $$a1.502$$b2018
000076013 593__ $$aElectronic, Optical and Magnetic Materials$$c2018$$dQ1
000076013 593__ $$aCondensed Matter Physics$$c2018$$dQ1
000076013 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000076013 700__ $$aKruger, P.
000076013 700__ $$aYoshimoto, Y.
000076013 700__ $$0(orcid)0000-0002-6517-1236$$aBartolome, J.$$uUniversidad de Zaragoza
000076013 700__ $$0(orcid)0000-0002-0047-1772$$aBartolome, F.$$uUniversidad de Zaragoza
000076013 7102_ $$12003$$2395$$aUniversidad de Zaragoza$$bDpto. Física Materia Condensa.$$cÁrea Física Materia Condensada
000076013 773__ $$g98, 19 (2018), 195108 [10 pp]$$pPhys. Rev. B$$tPhysical Review B$$x2469-9950
000076013 8564_ $$s385442$$uhttps://zaguan.unizar.es/record/76013/files/texto_completo.pdf$$yVersión publicada
000076013 8564_ $$s24619$$uhttps://zaguan.unizar.es/record/76013/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000076013 909CO $$ooai:zaguan.unizar.es:76013$$particulos$$pdriver
000076013 951__ $$a2020-01-17-21:30:17
000076013 980__ $$aARTICLE