The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation
Introducing post-transition metal cations is an excellent strategy for enhancing optical properties. This paper focuses on four isomers, namely the X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba, and Sr) series. For the first time, the paper’s attention is paid to the changes i...
| الحاوية / القاعدة: | Nanomaterials |
|---|---|
| المؤلفون الرئيسيون: | , , , , , |
| التنسيق: | مقال |
| اللغة: | الإنجليزية |
| منشور في: |
MDPI AG
2024-04-01
|
| الموضوعات: | |
| الوصول للمادة أونلاين: | https://www.mdpi.com/2079-4991/14/7/617 |
| _version_ | 1850315063603232768 |
|---|---|
| author | Xudong Leng Mei Hu Qun Jing Haiming Duan Henglei Chen Xiuhua Cui |
| author_facet | Xudong Leng Mei Hu Qun Jing Haiming Duan Henglei Chen Xiuhua Cui |
| author_sort | Xudong Leng |
| collection | DOAJ |
| container_title | Nanomaterials |
| description | Introducing post-transition metal cations is an excellent strategy for enhancing optical properties. This paper focuses on four isomers, namely the X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba, and Sr) series. For the first time, the paper’s attention is paid to the changes in electronic structure, as well as refractive indices and birefringence, with and without the inclusion of spin–orbit effects in this series. The first-principles results show that spin–orbit effects of the 5p and 6p states found in these compounds lead to splitting of the bands, narrowing of the band gap, enhancement of the lone-pair stereochemistry, and enhancement of the refractive indices and birefringence. Moreover, a comparison of the lone-pair electron phosphates, X<sub>2</sub>PO<sub>4</sub>I (X = Pb and Sn), and the isomeric alkaline earth metal phosphates, X<sub>2</sub>PO<sub>4</sub>I (X = Ba and Sr), reveals that changes in the band structure have a greater effect on the enhancement of the birefringence than the slight enhancement of the lone-pair stereochemical activity. This study has important implications for a deeper understanding of the optical properties of crystals and the design of novel optical materials. |
| format | Article |
| id | doaj-art-b40c7e3751094014b856f1fb2ff2da48 |
| institution | Directory of Open Access Journals |
| issn | 2079-4991 |
| language | English |
| publishDate | 2024-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| spelling | doaj-art-b40c7e3751094014b856f1fb2ff2da482025-08-19T23:25:29ZengMDPI AGNanomaterials2079-49912024-04-0114761710.3390/nano14070617The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles InvestigationXudong Leng0Mei Hu1Qun Jing2Haiming Duan3Henglei Chen4Xiuhua Cui5Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaXinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaXinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaXinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaXinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaXinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830017, ChinaIntroducing post-transition metal cations is an excellent strategy for enhancing optical properties. This paper focuses on four isomers, namely the X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba, and Sr) series. For the first time, the paper’s attention is paid to the changes in electronic structure, as well as refractive indices and birefringence, with and without the inclusion of spin–orbit effects in this series. The first-principles results show that spin–orbit effects of the 5p and 6p states found in these compounds lead to splitting of the bands, narrowing of the band gap, enhancement of the lone-pair stereochemistry, and enhancement of the refractive indices and birefringence. Moreover, a comparison of the lone-pair electron phosphates, X<sub>2</sub>PO<sub>4</sub>I (X = Pb and Sn), and the isomeric alkaline earth metal phosphates, X<sub>2</sub>PO<sub>4</sub>I (X = Ba and Sr), reveals that changes in the band structure have a greater effect on the enhancement of the birefringence than the slight enhancement of the lone-pair stereochemical activity. This study has important implications for a deeper understanding of the optical properties of crystals and the design of novel optical materials.https://www.mdpi.com/2079-4991/14/7/617first principlesspin–orbit couplingelectronic structurebirefringencelone-pair electrons |
| spellingShingle | Xudong Leng Mei Hu Qun Jing Haiming Duan Henglei Chen Xiuhua Cui The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation first principles spin–orbit coupling electronic structure birefringence lone-pair electrons |
| title | The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation |
| title_full | The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation |
| title_fullStr | The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation |
| title_full_unstemmed | The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation |
| title_short | The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X<sub>2</sub>PO<sub>4</sub>I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation |
| title_sort | spin orbit effect on the electronic structures refractive indices and birefringence of x sub 2 sub po sub 4 sub i x pb sn ba and sr a first principles investigation |
| topic | first principles spin–orbit coupling electronic structure birefringence lone-pair electrons |
| url | https://www.mdpi.com/2079-4991/14/7/617 |
| work_keys_str_mv | AT xudongleng thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT meihu thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT qunjing thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT haimingduan thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT hengleichen thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT xiuhuacui thespinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT xudongleng spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT meihu spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT qunjing spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT haimingduan spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT hengleichen spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation AT xiuhuacui spinorbiteffectontheelectronicstructuresrefractiveindicesandbirefringenceofxsub2subposub4subixpbsnbaandsrafirstprinciplesinvestigation |