| 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 | |
| Source Publication | RSC ADVANCES
 |
| Volume | 7Issue:62Pages:38798-38804 |
| Abstract | 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. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| Funding Organization | 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 |
| WOS Keyword | GROUND-STATE ; SPIN-STATE ; MAGNETIC-PROPERTIES ; BAND-STRUCTURE ; LACOO3 ; OXIDES ; LAFEO3 ; TRANSITIONS ; SRFEO3 ; SRCOO3 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Organization | 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 Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000407762300004 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.hfcas.ac.cn:8080/handle/334002/33569 |
| Collection | 中科院固体物理研究所 |
| Affiliation | 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 |
| Recommended Citation 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. |
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