First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites

doi:10.1039/c7ra06542f

HFCAS OpenIR > 中科院固体物理研究所

	First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites
	Jia, Ting 1; Zeng, Zhi 1,2,3; Lin, H. Q.3; Duan, Yuhua 4; Ohodnicki, Paul 4
	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	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
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.