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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 PublicationRSC ADVANCES
Volume7Issue:62Pages:38798-38804
AbstractThe 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Funding OrganizationNational 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)
DOI10.1039/c7ra06542f
WOS KeywordGROUND-STATE ; SPIN-STATE ; MAGNETIC-PROPERTIES ; BAND-STRUCTURE ; LACOO3 ; OXIDES ; LAFEO3 ; TRANSITIONS ; SRFEO3 ; SRCOO3
Indexed BySCI
Language英语
Funding OrganizationNational 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 AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000407762300004
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33569
Collection中科院固体物理研究所
Affiliation1.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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