skip to main content

DOE PAGESDOE PAGES

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

Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, and Ohodnicki, Paul. First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites. United States: N. p., Web. doi:10.1039/c7ra06542f.
Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, & Ohodnicki, Paul. First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites. United States. doi:10.1039/c7ra06542f.
Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, and Ohodnicki, Paul. 2017. "First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites". United States. doi:10.1039/c7ra06542f. https://www.osti.gov/servlets/purl/1404702.
@article{osti_1404702,
title = {First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites},
author = {Jia, Ting and Zeng, Zhi and Lin, H. Q. and Duan, Yuhua and Ohodnicki, Paul},
abstractNote = {The electronic, optical and thermodynamic properties of ABO3 (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 θD 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 Cv are investigated based on the phonon spectra.},
doi = {10.1039/c7ra06542f},
journal = {RSC Advances},
number = 62,
volume = 7,
place = {United States},
year = {2017},
month = {8}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Possibility for an intermediate-spin ground state in the charge-transfer material SrCoO 3
journal, May 1995

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Specific-heat evidence of strong electron correlations and thermoelectric properties of the ferromagnetic perovskite Sr Co O 3 δ
journal, November 2006
  • Balamurugan, S.; Yamaura, K.; Karki, A.
  • Physical Review B, Vol. 74, Issue 17, Article No. 172406
  • DOI: 10.1103/PhysRevB.74.172406