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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
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)
DOI10.1039/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
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
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
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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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