First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites | |
Jia, Ting1; Zeng, Zhi1,2,3; Lin, H. Q.3; Duan, Yuhua4; Ohodnicki, Paul4 | |
2017 | |
发表期刊 | RSC ADVANCES
![]() |
卷号 | 7期号:62页码:38798-38804 |
摘要 | The electronic, optical and thermodynamic properties of ABO(3) (A - La, Sr, B - Fe, Co) perovskites are investigated using first-principles calculations. The obtained results indicate that SrCoO3 and SrFeO3 are metals, while LaCoO3 and LaFeO3 are insulators and all of them exhibit strong hybridization of the Fe/Co-3d and O-2p orbitals. By correlating the energy band structures with the peaks of the imaginary part of the dielectric function, we obtained the origin of each electron excitation to provide information about the active bands for the corresponding optical transitions observed in the experiment. Moreover, the Debye temperatures theta(D) obtained from the phonon frequencies are comparable to the available data. Finally, the thermodynamic properties of the Helmholtz free energy F, entropy S, and constant-volume heat capacity C-v are investigated based on the phonon spectra. |
文章类型 | Article |
WOS标题词 | Science & Technology ; Physical Sciences |
资助者 | National Science Foundation of China(11534012 ; National Science Foundation of China(11534012 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; U1230202) ; U1230202) ; National Science Foundation of China(11534012 ; National Science Foundation of China(11534012 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; U1230202) ; U1230202) |
DOI | 10.1039/c7ra06542f |
关键词[WOS] | GROUND-STATE ; SPIN-STATE ; MAGNETIC-PROPERTIES ; BAND-STRUCTURE ; LACOO3 ; OXIDES ; LAFEO3 ; TRANSITIONS ; SRFEO3 ; SRCOO3 |
收录类别 | SCI |
语种 | 英语 |
资助者 | National Science Foundation of China(11534012 ; National Science Foundation of China(11534012 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; U1230202) ; U1230202) ; National Science Foundation of China(11534012 ; National Science Foundation of China(11534012 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; U1230202) ; U1230202) |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Multidisciplinary |
WOS记录号 | WOS:000407762300004 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/33569 |
专题 | 中科院固体物理研究所 |
作者单位 | 1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China 2.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China 3.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China 4.US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA |
推荐引用方式 GB/T 7714 | Jia, Ting,Zeng, Zhi,Lin, H. Q.,et al. First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites[J]. RSC ADVANCES,2017,7(62):38798-38804. |
APA | Jia, Ting,Zeng, Zhi,Lin, H. Q.,Duan, Yuhua,&Ohodnicki, Paul.(2017).First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites.RSC ADVANCES,7(62),38798-38804. |
MLA | Jia, Ting,et al."First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites".RSC ADVANCES 7.62(2017):38798-38804. |
条目包含的文件 | 条目无相关文件。 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论