Ab-initio study on the electronic, optical and ferroelectric properties of lioso3
文献类型：期刊论文
| 作者 | He, Chao1,2; Ma, Zuju1; Sun, Bao-Zhen1,3; Li, Qiaohong1; Wu, Kechen1 |
| 刊名 | Computational materials science
 |
| 出版日期 | 2015-07-01 |
| 卷号 | 105页码:11-17 |
| 关键词 | Lioso3 First principles Ground state Ferroelectricity Optical properties |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2015.04.016 |
| 通讯作者 | Wu, kechen(wkc@fjirsm.ac.cn) |
| 英文摘要 | A comprehensive investigation has been made on the ground state, magnetic, ferroelectric and optical properties of the recently synthesized ferroelectric-like lioso3 by first-principle calculations. it is found that the ground state of perfect lioso3 is g type antiferromagnetic (g-afm) order by both lsda + u with u-eff > 0 ev and hse. for the g-afm order, when u-eff > 1.75 ev the charge gap opens for lioso3 while the gap is about 0.60 ev by hse. so the perfect lioso3 should be a g-afm semiconductor. as for the li-defected li0.94oso3, the fermi level shifts to the valence bands. on the other hand the translational periodicity is destroyed by various defects, leading to the disappearance of magnetic order which is responsible for the ferroelectric metal state observed in experiment. this is proved by the decrease of the os average magnetic moments of li-defected lioso3. the calculated spontaneous polarization of perfect lioso3 is about 22.23 mu c/cm(2) and the largest component of second order nonlinear optical coefficient is 80.795 pm/v, which indicate that it should be a potential ferroelectric and nonlinear optical material. (c) 2015 elsevier b.v. all rights reserved. |
| WOS关键词 | AUGMENTED-WAVE METHOD ; POLARIZATION ; SEMICONDUCTORS ; 1ST-PRINCIPLES ; SPECTRA ; STATE |
| WOS研究方向 | Materials Science |
| WOS类目 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000355139800003 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376599 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wu, Kechen |
| 作者单位 | 1.Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Chao,Ma, Zuju,Sun, Bao-Zhen,et al. Ab-initio study on the electronic, optical and ferroelectric properties of lioso3[J]. Computational materials science,2015,105:11-17. |
| APA | He, Chao,Ma, Zuju,Sun, Bao-Zhen,Li, Qiaohong,&Wu, Kechen.(2015).Ab-initio study on the electronic, optical and ferroelectric properties of lioso3.Computational materials science,105,11-17. |
| MLA | He, Chao,et al."Ab-initio study on the electronic, optical and ferroelectric properties of lioso3".Computational materials science 105(2015):11-17. |
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来源：中国科学院大学
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