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In this study, we conduct a comprehensive first\u2010principles investigation of LiTiXY compounds (X, Y = O, S, Se, Te), focusing on the influence of chalcogen substitution on the electronic structure, voltage behavior, and electrical transport mechanisms. Using DFT calculations with GGA and GGA\u2009+\u2009U functionals, we evaluate the band gaps, density of states (DOS), and reaction voltages using both internal energy and Fermi\u2010level\u2010based approaches. A novel semi\u2010quantitative model is employed to analyze electrical rate capability, incorporating both energy\u2010level mismatch (\u0394CB\/\u0394VB) and band continuity across lithiated\u2013delithiated interfaces (CCTB model). Results reveal that compounds such as LiTiTeS and LiTiSeTe exhibit metallic or near\u2010metallic character in their delithiated states, enabling efficient electron transport and low activation barriers. Meanwhile, structural analysis demonstrates that moderate volume changes upon delithiation particularly in Se\u2010 and Te\u2010containing systems correlate with favorable cycling stability. Our findings offer a clear design pathway for engineering high\u2010performance LIB cathodes through targeted anion substitution strategies.<\/jats:p>","DOI":"10.1002\/cphc.202500621","type":"journal-article","created":{"date-parts":[[2026,5,19]],"date-time":"2026-05-19T06:10:51Z","timestamp":1779171051000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Designing Advanced LiTiXY (X, Y\u2009=\u2009O, S, Se, and Te) via DFT Engineering: Chalcogen Substitution Incorporation"],"prefix":"10.1002","volume":"27","author":[{"given":"Zahra","family":"Safari","sequence":"first","affiliation":[{"name":"Faculty of Physics Iran University of Science and Technology  Tehran Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4903-4562","authenticated-orcid":false,"given":"Hatef","family":"Yousefi\u2010Mashhour","sequence":"additional","affiliation":[{"name":"Faculty of Physics Iran University of Science and Technology  Tehran Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3888-0731","authenticated-orcid":false,"given":"Amir Hossein Ahmadkhan","family":"Kordbacheh","sequence":"additional","affiliation":[{"name":"Faculty of Physics Iran University of Science and Technology  Tehran Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,18]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41560-018-0097-0"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbon.2018.01.043"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41560-020-0573-1"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.electacta.2020.136127"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/451652a"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201501010"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.201800706"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.electacta.2013.04.150"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.5b02290"},{"key":"e_1_2_9_11_1","first-page":"148","volume-title":"Materials for Sustainable Energy: A Collection of Peer\u2010Reviewed Research and Review Articles from Nature Publishing Group","author":"Arico A. 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