{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,13]],"date-time":"2026-01-13T22:55:02Z","timestamp":1768344902365,"version":"3.49.0"},"reference-count":46,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2023,11,28]],"date-time":"2023-11-28T00:00:00Z","timestamp":1701129600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"XJU Training Program of Innovation for Undergraduate","award":["202110755101"],"award-info":[{"award-number":["202110755101"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Oxyhalides, containing oxygen and halogen atoms and combining the advantages of oxides and halides in geometry and optical response, have great potential in optical materials. In this study, the electronic structures and the optical properties of the Pb3O2X2 (X = Cl, Br, I) compounds have been investigated using the first principles method. The results show that these compounds have birefringence at 0.076, 0.078, and 0.059 @ 1064 nm, respectively. And, the asymmetric stereochemical active lone pair electrons were found around lead atoms, which were confirmed by the projected density of states, the electronic localization functions, and the crystal orbitals. The contribution of atoms and polyhedra to birefringence was further evaluated using the Born effective charge. The results show that halogen atoms give negative contribution, and lead\u2014oxygen polyhedra give positive contribution. The spin\u2014orbit coupling effect is also investigated, and the downshift of the conduction band and variation in the valence band are found after relevant spin\u2014orbit coupling (SOC), which leads to a reduction in the band gap and birefringence.<\/jats:p>","DOI":"10.3390\/nano13233037","type":"journal-article","created":{"date-parts":[[2023,11,28]],"date-time":"2023-11-28T07:40:01Z","timestamp":1701157201000},"page":"3037","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Positive and Negative Contribution from Lead\u2013Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation"],"prefix":"10.3390","volume":"13","author":[{"given":"Can","family":"Deng","sequence":"first","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jialong","family":"Wang","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mei","family":"Hu","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiuhua","family":"Cui","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Haiming","family":"Duan","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Peng","family":"Li","sequence":"additional","affiliation":[{"name":"Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, 777 Huarui Street, Urumqi 830017, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ming-Hsien","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Physics, Tamkang University, New Taipei City 25137, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,11,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Dorohoi, D.O., Postolache, M., Nechifor, C.D., Dimitriu, D.G., Albu, R.M., Stoica, I., and Barzic, A.I. 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