Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3
Electronic band structure, density of states and optical properties of Ba(Ti1-xSnx)O3 with different doping amount of Sn were researched by use of the first-principle plane wave pseudo-potential method based on density functional theory. The calculation results show that with increasing doping amoun...
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| Format: | Article |
| Language: | zho |
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Editorial Department of Industry and Mine Automation
2013-10-01
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| Series: | Gong-kuang zidonghua |
| Subjects: | |
| Online Access: | http://www.gkzdh.cn/article/doi/10.7526/j.issn.1671-251X.2013.10.023 |
| _version_ | 1797868616913256448 |
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| author | LI Han-jun PAN Hong-liang LI Teng |
| author_facet | LI Han-jun PAN Hong-liang LI Teng |
| author_sort | LI Han-jun |
| collection | DOAJ |
| description | Electronic band structure, density of states and optical properties of Ba(Ti1-xSnx)O3 with different doping amount of Sn were researched by use of the first-principle plane wave pseudo-potential method based on density functional theory. The calculation results show that with increasing doping amount of Sn, band gap of the Ba(Ti1-xSnx)O3 becomes larger, Ti-O bond at the bottom of conduction band and the top of valence band occupies main position, but Ba-O bond is weakened further, dielectric constant becomes smaller, so as to reduce insulating properties of the Ba(Ti1-xSn)O3, reflectivity has greatly changed, refractive index reduces, which makes Ba(Ti1-xSn)O3 widely apply in optical component production. |
| first_indexed | 2024-04-09T23:58:43Z |
| format | Article |
| id | doaj.art-22e611de9ff04c4c919b514a600a7194 |
| institution | Directory Open Access Journal |
| issn | 1671-251X |
| language | zho |
| last_indexed | 2024-04-09T23:58:43Z |
| publishDate | 2013-10-01 |
| publisher | Editorial Department of Industry and Mine Automation |
| record_format | Article |
| series | Gong-kuang zidonghua |
| spelling | doaj.art-22e611de9ff04c4c919b514a600a71942023-03-17T01:53:00ZzhoEditorial Department of Industry and Mine AutomationGong-kuang zidonghua1671-251X2013-10-013910909410.7526/j.issn.1671-251X.2013.10.023Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3LI Han-junPAN Hong-liangLI TengElectronic band structure, density of states and optical properties of Ba(Ti1-xSnx)O3 with different doping amount of Sn were researched by use of the first-principle plane wave pseudo-potential method based on density functional theory. The calculation results show that with increasing doping amount of Sn, band gap of the Ba(Ti1-xSnx)O3 becomes larger, Ti-O bond at the bottom of conduction band and the top of valence band occupies main position, but Ba-O bond is weakened further, dielectric constant becomes smaller, so as to reduce insulating properties of the Ba(Ti1-xSn)O3, reflectivity has greatly changed, refractive index reduces, which makes Ba(Ti1-xSn)O3 widely apply in optical component production.http://www.gkzdh.cn/article/doi/10.7526/j.issn.1671-251X.2013.10.023ba(ti1-xsnx)o3the first-principleelectronic band structuredensity of statesoptical properties |
| spellingShingle | LI Han-jun PAN Hong-liang LI Teng Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 Gong-kuang zidonghua ba(ti1-xsnx)o3 the first-principle electronic band structure density of states optical properties |
| title | Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 |
| title_full | Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 |
| title_fullStr | Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 |
| title_full_unstemmed | Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 |
| title_short | Research of the first-principle of electronic structure and optical properties of Ba(Ti1-xSnx)O3 |
| title_sort | research of the first principle of electronic structure and optical properties of ba ti1 xsnx o3 |
| topic | ba(ti1-xsnx)o3 the first-principle electronic band structure density of states optical properties |
| url | http://www.gkzdh.cn/article/doi/10.7526/j.issn.1671-251X.2013.10.023 |
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