{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T09:19:52Z","timestamp":1740129592406,"version":"3.37.3"},"reference-count":42,"publisher":"IOP Publishing","issue":"5","license":[{"start":{"date-parts":[[2024,11,18]],"date-time":"2024-11-18T00:00:00Z","timestamp":1731888000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,11,18]],"date-time":"2024-11-18T00:00:00Z","timestamp":1731888000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"NSF EPSCoR Nebraska EQUATE","award":["OIA-2044049"],"award-info":[{"award-number":["OIA-2044049"]}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2025,2,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin\u2013orbit coupling (SOC) . We determine that the six-fold symmetry hollow site is the preferred adsorption site and investigate electronic spectrum for different adatom oxidation states including Tb<jats:sup>3+<\/jats:sup>, Tb<jats:sup>2+<\/jats:sup>, Tb<jats:sup>1+<\/jats:sup>, and Tb<jats:sup>0<\/jats:sup>. For all charge states, the Tb <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>4<\/mml:mn>\n                           <mml:msup>\n                              <mml:mi>f<\/mml:mi>\n                              <mml:mn>8<\/mml:mn>\n                           <\/mml:msup>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> configuration is retained with other adatom valence electrons being distributed over <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:msub>\n                              <mml:mi>d<\/mml:mi>\n                              <mml:mrow>\n                                 <mml:mi>x<\/mml:mi>\n                                 <mml:mi>y<\/mml:mi>\n                              <\/mml:mrow>\n                           <\/mml:msub>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula>, <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:msub>\n                              <mml:mi>d<\/mml:mi>\n                              <mml:mrow>\n                                 <mml:mi>x<\/mml:mi>\n                                 <mml:mn>2<\/mml:mn>\n                                 <mml:mo>+<\/mml:mo>\n                                 <mml:mi>y<\/mml:mi>\n                                 <mml:mn>2<\/mml:mn>\n                              <\/mml:mrow>\n                           <\/mml:msub>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula>, and <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>6<\/mml:mn>\n                           <mml:mi>s<\/mml:mi>\n                           <mml:mrow>\n                              <mml:mo>\/<\/mml:mo>\n                           <\/mml:mrow>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:msub>\n                              <mml:mi>d<\/mml:mi>\n                              <mml:mn>0<\/mml:mn>\n                           <\/mml:msub>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> single-electron orbitals. We find strong intra-site adatom exchange coupling that ensures that the <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:mi>d<\/mml:mi>\n                           <mml:mn>6<\/mml:mn>\n                           <mml:mi>s<\/mml:mi>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> spins are parallel to the <jats:bold>4<jats:italic>f<\/jats:italic>\n                  <\/jats:bold> spin. For Tb<jats:sup>3+<\/jats:sup>, the energy levels can be described by the <jats:italic>J<\/jats:italic>\u2009=\u20096 multiplet split by the graphene crystal field (CF). For other oxidation states, the interaction of <jats:bold>4<jats:italic>f<\/jats:italic>\n                  <\/jats:bold> electrons with spin and orbital degrees of freedom of <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>6<\/mml:mn>\n                           <mml:mi>s<\/mml:mi>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:mi>d<\/mml:mi>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> electrons in the presence of SOC results in the low-energy spectrum composed closely lying effective multiplets that are split by the graphene CF. Stable magnetic moment is predicted for Tb<jats:sup>3+<\/jats:sup> and Tb<jats:sup>2+<\/jats:sup> adatoms due to uniaxial magnetic anisotropy and effective anisotropy barrier around 440 cm<jats:sup>\u22121<\/jats:sup> controlled by the temperature assisted quantum tunneling of magnetization through the third excited doublet. On the other hand, in-plane magnetic anisotropy is found for Tb<jats:sup>1+<\/jats:sup> and Tb<jats:sup>0<\/jats:sup> adatoms. Our results indicate that the occupation of the <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mn>6<\/mml:mn>\n                           <mml:mi>s<\/mml:mi>\n                           <mml:mn>5<\/mml:mn>\n                           <mml:mi>d<\/mml:mi>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> orbitals can dramatically affect the magnetic anisotropy and magnetic moment stability of rare earth adatoms.<\/jats:p>","DOI":"10.1088\/1361-648x\/ad8fe9","type":"journal-article","created":{"date-parts":[[2024,11,7]],"date-time":"2024-11-07T22:55:07Z","timestamp":1731020107000},"page":"055803","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Low-energy magnetic states of Tb adatom on graphene"],"prefix":"10.1088","volume":"37","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9405-8056","authenticated-orcid":true,"given":"Monirul","family":"Shaikh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alison","family":"Klein","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8557-8527","authenticated-orcid":true,"given":"Aleksander L","family":"Wysocki","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2024,11,18]]},"reference":[{"key":"cmad8fe9bib1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0070483","volume":"119","author":"Donati","year":"2021","journal-title":"Appl. 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Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2024-08-19","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2024-11-07","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2024-11-18","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}