{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T11:26:42Z","timestamp":1780918002028,"version":"3.54.1"},"reference-count":35,"publisher":"IOP Publishing","issue":"45","license":[{"start":{"date-parts":[[2024,8,14]],"date-time":"2024-08-14T00:00:00Z","timestamp":1723593600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,8,14]],"date-time":"2024-08-14T00:00:00Z","timestamp":1723593600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"National Science Foundation","award":["DMR\/1916275"],"award-info":[{"award-number":["DMR\/1916275"]}]},{"name":"Critical Materials Innovation Hub"}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2024,11,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4<jats:italic>f<\/jats:italic>-electron-free intermetallics with CaCu<jats:sub>5<\/jats:sub>-based structures: YCo<jats:sub>5<\/jats:sub>, YCo<jats:sub>4<\/jats:sub>B, and Y<jats:sub>3<\/jats:sub>Co<jats:sub>13<\/jats:sub>B<jats:sub>2<\/jats:sub>. The electronic structure of these compounds is characterized by a set of narrow 3<jats:italic>d<\/jats:italic> bands near the Fermi level. In YCo<jats:sub>5<\/jats:sub> the easy-axis anisotropy originates primarily in the spin\u2013orbit coupling-induced mixing of the electronic states with Co <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:msub>\n                              <mml:mi>d<\/mml:mi>\n                              <mml:mrow>\n                                 <mml:msup>\n                                    <mml:mi>x<\/mml:mi>\n                                    <mml:mn>2<\/mml:mn>\n                                 <\/mml:msup>\n                                 <mml:mo>\u2212<\/mml:mo>\n                                 <mml:msup>\n                                    <mml:mi>y<\/mml:mi>\n                                    <mml:mn>2<\/mml:mn>\n                                 <\/mml:msup>\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: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> character. The analysis of <jats:bold>k<\/jats:bold>-resolved anisotropy shows that positive contributions accumulate from the entire Brillouin zone but are particularly large near 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:msub>\n                              <mml:mi>k<\/mml:mi>\n                              <mml:mi>z<\/mml:mi>\n                           <\/mml:msub>\n                           <mml:mo>=<\/mml:mo>\n                           <mml:mn>0<\/mml:mn>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> plane. The analysis of the single-site and two-site terms reveals a large positive single-site contribution to the magnetocrystalline anisotropy from the Co atoms on the honeycomb sublattice, along with two-site contributions from both honeycomb and kagome sublattices.<\/jats:p>","DOI":"10.1088\/1361-648x\/ad673a","type":"journal-article","created":{"date-parts":[[2024,7,24]],"date-time":"2024-07-24T23:08:51Z","timestamp":1721862531000},"page":"455807","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu<sub>5<\/sub> structure<sup>*<\/sup>"],"prefix":"10.1088","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6877-8255","authenticated-orcid":true,"given":"German D","family":"Samolyuk","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8518-1490","authenticated-orcid":false,"given":"K D","family":"Belashchenko","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6101-1334","authenticated-orcid":false,"given":"David S","family":"Parker","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2024,8,14]]},"reference":[{"key":"cmad673abib1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5080117","volume":"9","author":"Lamichhane","year":"2019","journal-title":"AIP Adv."},{"key":"cmad673abib2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.67.214405","volume":"67","author":"Larson","year":"2003","journal-title":"Phys. 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