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

Liu, Shi-Yu; Meng, Yang; Liu, Shiyang; Li, De-Jun; Li, Yaping; Liu, Yingdi; Shen, Yaogen; Wang, Sanwu

doi:10.1111/jace.14605

Title: Phase stability, electronic structures, and superconductivity properties of the BaPb_1-xBi_xO₃ and Ba_1-xK_x BiO₃ perovskites

Journal Article · Wed Nov 02 00:00:00 EDT 2016 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.14605· OSTI ID:1524044

Liu, Shi-Yu ^[1]; Meng, Yang ^[1]; Liu, Shiyang ^[2]; Li, De-Jun ^[1]; Li, Yaping ^[3]; Liu, Yingdi ^[3]; Shen, Yaogen ^[4]; Wang, Sanwu ^[3]

Tianjin Normal Univ., Tianjin (China). College of Physics and Materials Science
Zhejiang Normal Univ., Jinhua Zhejiang (China). Inst. of Information Optics
Univ. of Tulsa, Tulsa, OK (United States). Dept. of Physics and Engineering Physics
City Univ. of Hong Kong (Hong Kong). Dept. of Mechanical and Biomedical Engineering

With extensive first-principles calculations, we investigate the phase stability,electronic structures, and superconductivity properties of the BaPb_1-xBi_xO₃ (BPBO) and Ba_1-xK_xBiO₃(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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1524044

Journal Information:: Journal of the American Ceramic Society, Vol. 100, Issue 3; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics Huo, Zhengbao; Wei, Su-Huai; Yin, Wan-Jian Journal of Physics D: Applied Physics, Vol. 51, Issue 47 https://doi.org/10.1088/1361-6463/aae1ee	journal	October 2018
Superconducting properties of under- and over-doped BaxK1−xBiO ₃ perovskite oxide Szczȩśniak, D.; Kaczmarek, A. Z.; Szczȩśniak, R. Modern Physics Letters B, Vol. 32, Issue 16 https://doi.org/10.1142/s0217984918501749	journal	June 2018
Superconducting properties of under- and over-doped Ba$_{x}$K$_{1-x}$BiO$_{3}$ perovskite oxide Szczȩśniak, D.; Kaczmarek, A. Z.; Szczȩśniak, R. arXiv https://doi.org/10.48550/arxiv.1802.03434	text	January 2018

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