{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T06:07:22Z","timestamp":1788934042279,"version":"build-2803163510"},"reference-count":49,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>\n                    Recent advances in the precise control of electromagnetic and transport properties, and the miniaturization of electronic devices, have introduced new prospects in the development of practical quantum computing. Double perovskites have gained particular attention in spintronic applications due to their structural stability, non-toxicity, and inherent spin polarization. In this study, we explore the effect of Ru 4\n                    <jats:italic>d<\/jats:italic>\n                    -electrons on the magnetic properties of Ba\n                    <jats:sub>2<\/jats:sub>\n                    XRuO\n                    <jats:sub>6<\/jats:sub>\n                    (X = Y, Lu, Sc) using first-principles calculations within the WIEN2k framework. The calculated lattice constants for Ba\n                    <jats:sub>2<\/jats:sub>\n                    XRuO\n                    <jats:sub>6<\/jats:sub>\n                    (X = Y, Lu, Sc) using PBEsol-GGA are comparable to reported experimental values. The calculated formation energies (\u0394H\n                    <jats:sub>f<\/jats:sub>\n                    ) of \u22122.88, \u22122.61, and \u22122.43\u00a0eV (for X = Y, Lu, and Sc, respectively) confirm thermodynamic stability. Band structure and density of states analyses reveal that all compounds are ferromagnetic semiconductors. All compounds exhibit ferromagnetic semiconducting behavior, and the bandgap increases with pressure up to 4\u00a0GPa. The observed magnetism arises from hybridization effects, crystal-field interactions, and exchange coupling. Optical analysis shows strong visible-light absorption, and transport parameters evaluated from 300 to 800\u00a0K highlight notable thermoelectric potential. These findings establish Ba\n                    <jats:sub>2<\/jats:sub>\n                    XRuO\n                    <jats:sub>6<\/jats:sub>\n                    (X = Y, Lu, Sc) as promising candidates for spintronic and thermoelectric applications.\n                  <\/jats:p>","DOI":"10.3389\/fchem.2026.1814481","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T05:52:13Z","timestamp":1788933133000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring Ru 4d oxide Ba2XRuO6 (X = Y, Lu, Sc) for spintronics: pressure-dependent first-principles study"],"prefix":"10.3389","volume":"14","author":[{"given":"Razia Abdul Majid","family":"Qureshi","sequence":"first","affiliation":[{"name":"Department of Physics, RIPHAH International University","place":["Lahore, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Altaf","family":"Ur Rahman","sequence":"additional","affiliation":[{"name":"Department of Physics, RIPHAH International University","place":["Lahore, Pakistan"]},{"name":"Institute of Physics, Universidade Federal do Rio Grande do Sul","place":["Porto Alegre, Brazil"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Sajjad","sequence":"additional","affiliation":[{"name":"Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China","place":["Ningbo, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N. A.","family":"Noor","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Sargodha","place":["Sargodha, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sohail","family":"Mumtaz","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering, Gachon University","place":["Seongnam-si, Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A.","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Science, King Khalid University","place":["Abha, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A.","family":"Laref","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy, College of Science, King Saud University","place":["Riyadh, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"094409","DOI":"10.1103\/physrevmaterials.6.094409","article-title":"Spin-orbit coupling controlled ground states in the double perovskite iridates A2BIrO6 (A = Ba, Sr; B = Lu, Sc)","volume":"6","author":"Aczel","year":"2022","journal-title":"Phys. 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