| When density functional approximations meet iron oxides | |
| Meng, Yu1,2,3; Liu, Xing-Wu1,2,3; Huo, Chun-Fang2; Guo, Wen-Ping2; Cao, Dong-Bo1,2; Peng, Qing4; Dearden, Albert5; Gonze, Xavier6; Yang, Yong1,2; Wang, Jianguo1 | |
| 刊名 | Journal of chemical theory and computation
 |
| 2016-10-01 | |
| 卷号 | 12期号:10页码:5132-5144 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/acs.jctc.6b00640 |
| 通讯作者 | Li, yongwang(ywl@sxicc.ac.cn) ; Wen, xiao-dong(wxd@sxicc.ac.cn) |
| 英文摘要 | Three density functional approximations (dfas), pbe, pbe+u, and heyd-scuseria-ernzerhof screened hybrid functional (hse), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, alpha-feooh, alpha-fe2o3, fe3o4, and feo. comparing our calculated results with available experimental data, we found that hse (a = 0.15) (containing 15% "screened" hartree-fock exchange) can provide reliable values of lattice constants, fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard hse (a = 0.25) seriously overestimates the band gaps and formation energies. for pbe+u, a suitable u value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same u value. subsequently, we calculated the gibbs free energies of transformation reactions among iron oxides using the hse (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides. |
| WOS关键词 | LITHIUM ION BATTERY ; HIGH-PRESSURE ; HEMATITE ALPHA-FE2O3 ; ELECTRONIC-STRUCTURE ; NEUTRON-DIFFRACTION ; SYSTEM ; GOETHITE ; SURFACE ; FEO ; INSULATORS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000385336300038 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2374775 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Li, Yongwang; Wen, Xiao-Dong |
| 作者单位 | 1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Synfuels China Co Ltd, Natl Energy Ctr Coal Clean Fuels, Beijing 101400, Peoples R China 3.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 4.Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA 5.Berea Coll, Dept Phys, Berea, KY 40403 USA 6.Catholic Univ Louvain, Inst Condensed Matter & Nanosci, Louvain La Neuve, Belgium 7.Univ Rostock, Leibniz Inst Katalyse eV, Albert Einstein Str 29a, D-18059 Rostock, Germany |
| 推荐引用方式 GB/T 7714 | Meng, Yu,Liu, Xing-Wu,Huo, Chun-Fang,et al. When density functional approximations meet iron oxides[J]. Journal of chemical theory and computation,2016,12(10):5132-5144. |
| APA | Meng, Yu.,Liu, Xing-Wu.,Huo, Chun-Fang.,Guo, Wen-Ping.,Cao, Dong-Bo.,...&Wen, Xiao-Dong.(2016).When density functional approximations meet iron oxides.Journal of chemical theory and computation,12(10),5132-5144. |
| MLA | Meng, Yu,et al."When density functional approximations meet iron oxides".Journal of chemical theory and computation 12.10(2016):5132-5144. |
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