Ab initio characterization of the electronic and optical properties of a new ir nonlinear optical crystal: k3v5o14
文献类型：期刊论文
| 作者 | Huang, SP; Wu, DS; Shen, J; Cheng, WD; Lan, YZ; Li, FF; Zhang, H; Gong, YJ |
| 刊名 | Journal of physics-condensed matter
 |
| 出版日期 | 2006-06-14 |
| 卷号 | 18期号:23页码:5535-5544 |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/0953-8984/18/23/023 |
| 通讯作者 | Cheng, wd() |
| 英文摘要 | We present detailed investigations of the electronic and optical properties of k3v5o14, including the band structure, density of states ( dos), population analysis, dielectric function, refractive index and second-order nonlinear susceptibilities. the calculations are performed using the ab initio pseudopotential density functional method combined with an anharmonic oscillator model, in which we employ the perdew-burke-eruzerhof form of the generalized gradient approximation together with plane-wave basis sets for expanding the periodic electron density. from the band calculation, k3v5o14 is predicted to be an indirect band gap semiconductor. from the dos and population analysis, we find that the bonding between k+ and v5o14 layers is mainly ionic while that between v and o is covalent. it is indicated that the hybridization of v-3d with the o-2p states is very important for the optical properties of k3v5o14. the calculated birefringence is large enough to achieve phase-matchable conditions, and our calculated second-harmonic-generation (shg) coefficients agree with experimental results. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; BAND-STRUCTURES ; 1ST-PRINCIPLES ; MODEL |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| 出版者 | IOP PUBLISHING LTD |
| WOS记录号 | WOS:000238592600023 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2378423 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Cheng, WD |
| 作者单位 | Chinese Acad Sci, Grad Sch, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, SP,Wu, DS,Shen, J,et al. Ab initio characterization of the electronic and optical properties of a new ir nonlinear optical crystal: k3v5o14[J]. Journal of physics-condensed matter,2006,18(23):5535-5544. |
| APA | Huang, SP.,Wu, DS.,Shen, J.,Cheng, WD.,Lan, YZ.,...&Gong, YJ.(2006).Ab initio characterization of the electronic and optical properties of a new ir nonlinear optical crystal: k3v5o14.Journal of physics-condensed matter,18(23),5535-5544. |
| MLA | Huang, SP,et al."Ab initio characterization of the electronic and optical properties of a new ir nonlinear optical crystal: k3v5o14".Journal of physics-condensed matter 18.23(2006):5535-5544. |
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来源：中国科学院大学
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