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

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 SrCoO 3 and SrFeO 3 are metals, while LaCoO 3 and LaFeO 3 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 θ D obtained from the phonon frequencies are comparable to the available data. In conclusion, 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.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [4]
  1. Chinese Academy of Sciences, Hefei (People's Republic of China)
  2. Chinese Academy of Sciences, Hefei (People's Republic of China); Univ. of Science and Technology of China, Hefei (People's Republic of China); Beijing Computational Science Research Center, Beijing (People's Republic of China)
  3. Beijing Computational Science Research Center; Beijing 100084; P. R. China
  4. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Report Number(s):
NETL-PUB-21288
Journal ID: ISSN 2046-2069; RSCACL
Grant/Contract Number:
11534012; U1230202; 2012CB933702
Type:
Accepted Manuscript
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 62; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
Sponsoring Org:
USDOE; National Science Foundation of China (NSFC)
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; 03 NATURAL GAS; 25 ENERGY STORAGE; 24 POWER TRANSMISSION AND DISTRIBUTION; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; optical and thermodynamic properties; ABO3 (A=La,Sr, B=Fe,Co) perovskites; density functional theory; ab initio thermodynamics
OSTI Identifier:
1404702