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Title: Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKx BiO3 perovskites

Abstract

With extensive first-principles calculations, we investigate the phase stability,electronic structures, and superconductivity properties of the BaPb1-xBixO3 (BPBO) and Ba1-xKxBiO3(BKBO) perovskites with the cubic (C), tetragonal (T), and orthorhombic (O) phases. Our calculations show that the tetragonal superconducting phases of both perovskites are metastable. However, the orthorhombicphase of the BPBO perovskite in the superconductivity region is only slightly more stable than the tetragonal phase. The small energy difference between the T and O phases and the discontinuous T-to-O phase transition account for the experimentally observed coexistence of the T and O phases. On the other hand, the BKBO perovskite involves a large energy difference between the T and O phases,which induces a low equilibrium temperature of the discontinuous T-to-O phase transition, in agreement with the experimental observation that the tetragonal BKBO is maintained down to low temperatures. Moreover, the electronic structures of both BPBO and BKBO superconductors show a flat band near the Fermi level, which is favorable for superconductivity. Furthermore, we find that the longer the total length of the flat band segment is, the higher the critical temperature of the BPBO or BKBO perovskite is. This key finding could be generalized straightforwardly to other unconventional superconductors and can bemore » used to design and find optimal composition with maximum Tc for new unconventional superconductors.« less

Authors:
 [1];  [1];  [2];  [1];  [3];  [3];  [4];  [3]
  1. Tianjin Normal Univ., Tianjin (China). College of Physics and Materials Science
  2. Zhejiang Normal Univ., Jinhua Zhejiang (China). Inst. of Information Optics
  3. Univ. of Tulsa, Tulsa, OK (United States). Dept. of Physics and Engineering Physics
  4. City Univ. of Hong Kong (Hong Kong). Dept. of Mechanical and Biomedical Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1524044
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 100; Journal Issue: 3; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Liu, Shi-Yu, Meng, Yang, Liu, Shiyang, Li, De-Jun, Li, Yaping, Liu, Yingdi, Shen, Yaogen, and Wang, Sanwu. Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKx BiO3 perovskites. United States: N. p., 2016. Web. doi:10.1111/jace.14605.
Liu, Shi-Yu, Meng, Yang, Liu, Shiyang, Li, De-Jun, Li, Yaping, Liu, Yingdi, Shen, Yaogen, & Wang, Sanwu. Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKx BiO3 perovskites. United States. https://doi.org/10.1111/jace.14605
Liu, Shi-Yu, Meng, Yang, Liu, Shiyang, Li, De-Jun, Li, Yaping, Liu, Yingdi, Shen, Yaogen, and Wang, Sanwu. 2016. "Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKx BiO3 perovskites". United States. https://doi.org/10.1111/jace.14605. https://www.osti.gov/servlets/purl/1524044.
@article{osti_1524044,
title = {Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKx BiO3 perovskites},
author = {Liu, Shi-Yu and Meng, Yang and Liu, Shiyang and Li, De-Jun and Li, Yaping and Liu, Yingdi and Shen, Yaogen and Wang, Sanwu},
abstractNote = {With extensive first-principles calculations, we investigate the phase stability,electronic structures, and superconductivity properties of the BaPb1-xBixO3 (BPBO) and Ba1-xKxBiO3(BKBO) perovskites with the cubic (C), tetragonal (T), and orthorhombic (O) phases. Our calculations show that the tetragonal superconducting phases of both perovskites are metastable. However, the orthorhombicphase of the BPBO perovskite in the superconductivity region is only slightly more stable than the tetragonal phase. The small energy difference between the T and O phases and the discontinuous T-to-O phase transition account for the experimentally observed coexistence of the T and O phases. On the other hand, the BKBO perovskite involves a large energy difference between the T and O phases,which induces a low equilibrium temperature of the discontinuous T-to-O phase transition, in agreement with the experimental observation that the tetragonal BKBO is maintained down to low temperatures. Moreover, the electronic structures of both BPBO and BKBO superconductors show a flat band near the Fermi level, which is favorable for superconductivity. Furthermore, we find that the longer the total length of the flat band segment is, the higher the critical temperature of the BPBO or BKBO perovskite is. This key finding could be generalized straightforwardly to other unconventional superconductors and can be used to design and find optimal composition with maximum Tc for new unconventional superconductors.},
doi = {10.1111/jace.14605},
url = {https://www.osti.gov/biblio/1524044}, journal = {Journal of the American Ceramic Society},
issn = {0002-7820},
number = 3,
volume = 100,
place = {United States},
year = {Wed Nov 02 00:00:00 EDT 2016},
month = {Wed Nov 02 00:00:00 EDT 2016}
}

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Works referencing / citing this record:

Superconductivity in Perovskite Ba 1−x K x Bi 0.30 Pb 0.70 O 3−δ
journal, March 2019


High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics
journal, October 2018


Superconducting properties of under- and over-doped BaxK1−xBiO 3 perovskite oxide
journal, June 2018