{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T23:34:58Z","timestamp":1768520098139,"version":"3.49.0"},"reference-count":55,"publisher":"AIP Publishing","issue":"5","funder":[{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"publisher","award":["ZR2023ZD09"],"award-info":[{"award-number":["ZR2023ZD09"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12174327"],"award-info":[{"award-number":["12174327"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11974302"],"award-info":[{"award-number":["11974302"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["92270104"],"award-info":[{"award-number":["92270104"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,2,7]]},"abstract":"<jats:p>Based on first-principles calculations, the current study deeply explores the thermoelectric properties of the Zintl compound SrPdTe. We found that the anharmonic vibration of Pd atoms plays an important role in the quartic anharmonic effect and the temperature dependence of the thermal conductivity. In the crystalline structure, Sr atoms form octahedra with eight surrounding Te atoms, while Pd atoms are located in the gaps between the octahedra. This structure makes the strong atomic mean square displacement of Pd atoms the main factor leading to the ultralow thermal conductivity. The study also reveals the effects of phonon frequency renormalization and four-phonon scattering on heat transfer performance. Even considering the spin\u2013orbit coupling effect, multiple secondary valence band tops maintain the power factor of the material at high temperatures, providing a potential opportunity for achieving excellent thermoelectric performance.<\/jats:p>","DOI":"10.1063\/5.0185762","type":"journal-article","created":{"date-parts":[[2024,2,11]],"date-time":"2024-02-11T13:28:19Z","timestamp":1707658099000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["Effects of Pd atom vibration in the Sr\u2013Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-6852-5091","authenticated-orcid":false,"given":"Yue","family":"Wang","sequence":"first","affiliation":[{"name":"Department of Physics, Yantai University 1 , Yantai 264005, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1422-6786","authenticated-orcid":false,"given":"Yinchang","family":"Zhao","sequence":"additional","affiliation":[{"name":"Department of Physics, Yantai University 1 , Yantai 264005, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1553-1432","authenticated-orcid":false,"given":"Sheng","family":"Meng","sequence":"additional","affiliation":[{"name":"Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences 2 , Beijing 100190, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9895-4248","authenticated-orcid":false,"given":"Jun","family":"Ni","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University 3 , Beijing 100084, People\u2019s Republic of China"},{"name":"Frontier Science Center for Quantum Information 4 , Beijing 100084, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7821-9932","authenticated-orcid":false,"given":"Zhenhong","family":"Dai","sequence":"additional","affiliation":[{"name":"Department of Physics, Yantai University 1 , Yantai 264005, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,2,7]]},"reference":[{"key":"2024021113275131000_c1","doi-asserted-by":"publisher","first-page":"8616","DOI":"10.1002\/anie.200900598","volume":"48","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"key":"2024021113275131000_c2","doi-asserted-by":"publisher","first-page":"054305","DOI":"10.1103\/physrevb.105.054305","volume":"105","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c3","doi-asserted-by":"publisher","first-page":"115204","DOI":"10.1103\/physrevb.102.115204","volume":"102","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c4","doi-asserted-by":"publisher","first-page":"405502","DOI":"10.1088\/1361-6463\/ace066","volume":"56","year":"2023","journal-title":"J. Phys. D: Appl. Phys."},{"key":"2024021113275131000_c5","doi-asserted-by":"publisher","first-page":"184437","DOI":"10.1103\/physrevb.95.184437","volume":"95","year":"2017","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c6","doi-asserted-by":"publisher","first-page":"2755","DOI":"10.1002\/adma.201304419","volume":"26","year":"2014","journal-title":"Adv. Mater."},{"key":"2024021113275131000_c7","doi-asserted-by":"publisher","first-page":"075204","DOI":"10.1103\/physrevb.89.075204","volume":"89","year":"2014","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c8","doi-asserted-by":"publisher","first-page":"045422","DOI":"10.1103\/physrevb.72.045422","volume":"72","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c9","doi-asserted-by":"publisher","first-page":"2000757","DOI":"10.1002\/aenm.202000757","volume":"10","year":"2020","journal-title":"Adv. Energy Mater."},{"key":"2024021113275131000_c10","doi-asserted-by":"publisher","first-page":"830","DOI":"10.1126\/science.abe1292","volume":"371","year":"2021","journal-title":"Science"},{"key":"2024021113275131000_c11","doi-asserted-by":"publisher","first-page":"153303","DOI":"10.1103\/physrevb.73.153303","volume":"73","year":"2006","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c12","doi-asserted-by":"publisher","first-page":"165214","DOI":"10.1103\/PhysRevB.84.165214","volume":"84","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c13","doi-asserted-by":"publisher","first-page":"055403","DOI":"10.1103\/physrevmaterials.2.055403","volume":"2","year":"2018","journal-title":"Phys. Rev. Mater."},{"key":"2024021113275131000_c14","doi-asserted-by":"publisher","first-page":"694","DOI":"10.1002\/anie.197306941","volume":"12","year":"1973","journal-title":"Angew Chem. Int. Ed. Engl."},{"key":"2024021113275131000_c15","doi-asserted-by":"publisher","first-page":"1917","DOI":"10.1039\/c7ee01510k","volume":"10","year":"2017","journal-title":"Energy Environ. Sci."},{"key":"2024021113275131000_c16","doi-asserted-by":"publisher","first-page":"064204","DOI":"10.1103\/physrevb.75.064204","volume":"75","year":"2007","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c17","doi-asserted-by":"publisher","first-page":"155058","DOI":"10.1016\/j.jallcom.2020.155058","volume":"837","year":"2020","journal-title":"J. Alloys Compd."},{"key":"2024021113275131000_c18","doi-asserted-by":"publisher","first-page":"376","DOI":"10.1016\/j.physb.2018.09.020","volume":"550","year":"2018","journal-title":"Physica B"},{"key":"2024021113275131000_c19","doi-asserted-by":"publisher","first-page":"5145","DOI":"10.1021\/acs.chemmater.9b01046","volume":"31","year":"2019","journal-title":"Chem. Mater."},{"key":"2024021113275131000_c20","doi-asserted-by":"publisher","first-page":"12167","DOI":"10.1038\/ncomms12167","volume":"7","year":"2016","journal-title":"Nat. Commun."},{"key":"2024021113275131000_c21","doi-asserted-by":"publisher","first-page":"184303","DOI":"10.1103\/PhysRevB.101.184303","volume":"101","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c22","doi-asserted-by":"publisher","first-page":"373","DOI":"10.1038\/nature13184","volume":"508","year":"2014","journal-title":"Nature"},{"key":"2024021113275131000_c23","doi-asserted-by":"publisher","first-page":"2102913","DOI":"10.1002\/aenm.202102913","volume":"11","year":"2021","journal-title":"Adv. Energy Mater."},{"key":"2024021113275131000_c24","doi-asserted-by":"publisher","first-page":"180301","DOI":"10.1103\/physrevb.84.180301","volume":"84","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c25","doi-asserted-by":"publisher","first-page":"144301","DOI":"10.1103\/physrevb.88.144301","volume":"88","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c26","doi-asserted-by":"publisher","first-page":"095901","DOI":"10.1103\/physrevlett.100.095901","volume":"100","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c27","doi-asserted-by":"publisher","first-page":"177002","DOI":"10.1103\/physrevlett.111.177002","volume":"111","year":"2013","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c28","doi-asserted-by":"publisher","first-page":"572","DOI":"10.1103\/physrevb.1.572","volume":"1","year":"1970","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c29","doi-asserted-by":"publisher","first-page":"505502","DOI":"10.1088\/0953-8984\/27\/50\/505502","volume":"27","year":"2015","journal-title":"J. Phys.: Condens. Matter"},{"key":"2024021113275131000_c30","doi-asserted-by":"publisher","first-page":"17953","DOI":"10.1103\/physrevb.50.17953","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c31","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/physrev.136.b864","volume":"136","year":"1964","journal-title":"Phys. Rev."},{"key":"2024021113275131000_c32","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"2024021113275131000_c33","doi-asserted-by":"publisher","first-page":"14251","DOI":"10.1103\/physrevb.49.14251","volume":"49","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c34","doi-asserted-by":"publisher","first-page":"155107","DOI":"10.1103\/physrevb.79.155107","volume":"79","year":"2009","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c35","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/physrev.140.a1133","volume":"140","year":"1965","journal-title":"Phys. Rev."},{"key":"2024021113275131000_c36","doi-asserted-by":"publisher","first-page":"515","DOI":"10.1103\/revmodphys.73.515","volume":"73","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"2024021113275131000_c37","doi-asserted-by":"publisher","first-page":"1819","DOI":"10.1103\/physrevlett.75.1819","volume":"75","year":"1995","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c38","doi-asserted-by":"publisher","first-page":"054301","DOI":"10.1103\/physrevb.92.054301","volume":"92","year":"2015","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c39","doi-asserted-by":"publisher","first-page":"225402","DOI":"10.1088\/0953-8984\/26\/22\/225402","volume":"26","year":"2014","journal-title":"J. Phys.: Condens. Matter"},{"key":"2024021113275131000_c40","doi-asserted-by":"publisher","first-page":"144112","DOI":"10.1103\/physrevb.77.144112","volume":"77","year":"2008","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c41","doi-asserted-by":"publisher","first-page":"185501","DOI":"10.1103\/physrevlett.113.185501","volume":"113","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c42","doi-asserted-by":"publisher","first-page":"184308","DOI":"10.1103\/physrevb.100.184308","volume":"100","year":"2019","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c43","doi-asserted-by":"publisher","first-page":"184309","DOI":"10.1103\/physrevb.100.184309","volume":"100","year":"2019","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c44","doi-asserted-by":"publisher","first-page":"161201","DOI":"10.1103\/physrevb.96.161201","volume":"96","year":"2017","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c45","doi-asserted-by":"publisher","first-page":"045202","DOI":"10.1103\/physrevb.93.045202","volume":"93","year":"2016","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c46","doi-asserted-by":"publisher","first-page":"108179","DOI":"10.1016\/j.cpc.2021.108179","volume":"270","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2024021113275131000_c47","doi-asserted-by":"publisher","first-page":"094303","DOI":"10.1103\/physrevb.69.094303","volume":"69","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c48","doi-asserted-by":"publisher","first-page":"2222","DOI":"10.1038\/s41467-021-22440-5","volume":"12","year":"2021","journal-title":"Nat. Commun."},{"key":"2024021113275131000_c49","doi-asserted-by":"publisher","first-page":"094314","DOI":"10.1103\/physrevb.102.094314","volume":"102","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c50","doi-asserted-by":"publisher","first-page":"226603","DOI":"10.1103\/physrevlett.121.226603","volume":"121","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c51","doi-asserted-by":"publisher","first-page":"224104","DOI":"10.1103\/physrevb.90.224104","volume":"90","year":"2014","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c52","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/physrevb.54.11169","volume":"54","year":"1996","journal-title":"Phys. Rev. B"},{"key":"2024021113275131000_c53","doi-asserted-by":"publisher","first-page":"105901","DOI":"10.1103\/physrevlett.120.105901","volume":"120","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2024021113275131000_c54","doi-asserted-by":"publisher","first-page":"2589","DOI":"10.1103\/physrev.128.2589","volume":"128","year":"1962","journal-title":"Phys. Rev."},{"key":"2024021113275131000_c55","doi-asserted-by":"publisher","first-page":"193902","DOI":"10.1063\/1.5048814","volume":"113","year":"2018","journal-title":"Appl. Phys. Lett."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0185762\/19517383\/054108_1_5.0185762.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0185762\/19517383\/054108_1_5.0185762.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,11]],"date-time":"2024-02-11T13:28:24Z","timestamp":1707658104000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/160\/5\/054108\/3262353\/Effects-of-Pd-atom-vibration-in-the-Sr-Te"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,2,7]]},"references-count":55,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2024,2,7]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0185762","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2024,2,7]]},"published":{"date-parts":[[2024,2,7]]},"article-number":"054108"}}