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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

Abstract

The electronic, optical and thermodynamic properties of ABO 3(A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [3];  [3]
  1. Key Laboratory of Materials Physics; Institute of Solid State Physics; Chinese Academy of Sciences; Hefei 230031; P. R. China
  2. Beijing Computational Science Research Center; Beijing 100084; P. R. China
  3. National Energy Technology Laboratory; United States Department of Energy; Pittsburgh; USA
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
Sponsoring Org.:
USDOE
OSTI Identifier:
1404702
Report Number(s):
NETL-PUB-21288
Journal ID: ISSN 2046-2069; RSCACL
Grant/Contract Number:
11534012; U1230202
Resource Type:
Journal Article: 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
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

Citation Formats

Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, and Ohodnicki, Paul. First-principles study on the electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites. United States: N. p., 2017. 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 ABO 3 (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 ABO 3 (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 ABO 3 (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.},
doi = {10.1039/c7ra06542f},
journal = {RSC Advances},
number = 62,
volume = 7,
place = {United States},
year = 2017,
month = 8
}

Journal Article:
Free Publicly Available Full Text
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