Structurally unstable A III BiO 3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators

Trimarchi, Giancarlo; Zhang, Xiuwen; Freeman, Arthur J.; Zunger, Alex

doi:10.1103/PhysRevB.90.161111

Title: Structurally unstable $A^{III} {BiO}_{3}$ perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators

Journal Article · Fri Oct 31 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.161111· OSTI ID:1180196

Trimarchi, Giancarlo; Zhang, Xiuwen; Freeman, Arthur J.; Zunger, Alex

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-13ER46959; SC0010467

OSTI ID:: 1180196

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 90 Journal Issue: 16; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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References (35)

High-Pressure Synthesis, Crystal Structures, and Properties of Perovskite-like BiAlO ₃ and Pyroxene-like BiGaO ₃ Belik, Alexei A.; Wuernisha, Tuerxun; Kamiyama, Takashi Chemistry of Materials, Vol. 18, Issue 1 https://doi.org/10.1021/cm052020b	journal	January 2006
Topological insulator phase in halide perovskite structures Jin, Hosub; Im, Jino; Freeman, Arthur J. Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevB.86.121102	journal	September 2012
A search model for topological insulators with high-throughput robustness descriptors Yang, Kesong; Setyawan, Wahyu; Wang, Shidong Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3332	journal	May 2012
The structural properties of the oxygen conducting δ phase of Bi ₂ O ₃ Battle, P. D.; Catlow, C. R. A.; Drennan, J. Journal of Physics C: Solid State Physics, Vol. 16, Issue 17 https://doi.org/10.1088/0022-3719/16/17/003	journal	June 1983
An oxygen deficient fluorite with a tunnel structure: Bi8La10O27 Michel, C.; Caignaert, V.; Raveau, B. Journal of Solid State Chemistry, Vol. 90, Issue 2 https://doi.org/10.1016/0022-4596(91)90146-9	journal	February 1991
Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure Zhang, Xiuwen; Zunger, Alex; Trimarchi, Giancarlo The Journal of Chemical Physics, Vol. 133, Issue 19 https://doi.org/10.1063/1.3488440	journal	November 2010
Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au–Pd, Cd–Pt, Al–Sc, Cu–Pd, Pd–Ti, and Ir–N binary systems Trimarchi, Giancarlo; Zunger, Alex Journal of Physics: Condensed Matter, Vol. 20, Issue 29 https://doi.org/10.1088/0953-8984/20/29/295212	journal	July 2008
Octahedral Tilting in Perovskites. II. Structure Stabilizing Forces Woodward, P. M. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1 https://doi.org/10.1107/S0108768196012050	journal	February 1997
Spin-Orbital Texture in Topological Insulators Zhang, Haijun; Liu, Chao-Xing; Zhang, Shou-Cheng Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.066801	journal	August 2013
Possible new single-buffer layers for YBa ₂ Cu ₃ O ₇₋ _y coated conductors prepared by chemical solution deposition Li, Guo; Pu, Minghua; Zhou, Huaming Journal of Materials Research, Vol. 22, Issue 9 https://doi.org/10.1557/jmr.2007.0320	journal	September 2007
Topological insulators with inversion symmetry Fu, Liang; Kane, C. L. Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045302	journal	July 2007
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3 Yan, Binghai; Jansen, Martin; Felser, Claudia Nature Physics, Vol. 9, Issue 11 https://doi.org/10.1038/nphys2762	journal	September 2013
Topological Insulators in Ternary Compounds with a Honeycomb Lattice Zhang, Hai-Jun; Chadov, Stanislav; Müchler, Lukas Physical Review Letters, Vol. 106, Issue 15 https://doi.org/10.1103/PhysRevLett.106.156402	journal	April 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Topological Oxide Insulator in Cubic Perovskite Structure Jin, Hosub; Rhim, Sonny H.; Im, Jino Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01651	journal	April 2013
Tunable multifunctional topological insulators in ternary Heusler compounds Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2770	journal	May 2010
Octahedral Tilting in Perovskites. I. Geometrical Considerations Woodward, P. M. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1 https://doi.org/10.1107/S0108768196010713	journal	February 1997
Bi2La4O9: A Monoclinic Phase in the System Bi2O3–La2O3 Chen, X. L.; Eysel, W.; Li, J. Q. Journal of Solid State Chemistry, Vol. 124, Issue 2 https://doi.org/10.1006/jssc.1996.0240	journal	July 1996
Two-dimensional topological insulators with binary honeycomb lattices: $Si C_{3}$ siligraphene and its analogs Zhao, Mingwen; Zhang, Ruiqin Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195427	journal	May 2014
BiInO ₃ : A Polar Oxide with GdFeO ₃ -Type Perovskite Structure Belik, Alexei A.; Stefanovich, Sergey Yu.; Lazoryak, Bogdan I. Chemistry of Materials, Vol. 18, Issue 7 https://doi.org/10.1021/cm052627s	journal	April 2006
Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena Lin, Hsin; Wray, L. Andrew; Xia, Yuqi Nature Materials, Vol. 9, Issue 7 https://doi.org/10.1038/nmat2771	journal	May 2010
Large-Gap Quantum Spin Hall Insulators in Tin Films Xu, Yong; Yan, Binghai; Zhang, Hai-Jun Physical Review Letters, Vol. 111, Issue 13 https://doi.org/10.1103/PhysRevLett.111.136804	journal	September 2013
Global space-group optimization problem: Finding the stablest crystal structure without constraints Trimarchi, Giancarlo; Zunger, Alex Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104113	journal	March 2007
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
BiScO ₃ : Centrosymmetric BiMnO ₃ -type Oxide Belik, Alexei A.; Iikubo, Satoshi; Kodama, Katsuaki Journal of the American Chemical Society, Vol. 128, Issue 3 https://doi.org/10.1021/ja057574u	journal	January 2006
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures Zhang, Xiuwen; Zunger, Alex Physical Review Letters, Vol. 104, Issue 24 https://doi.org/10.1103/PhysRevLett.104.245501	journal	June 2010
High-pressure phases of CaCO3: Crystal structure prediction and experiment Oganov, Artem R.; Glass, Colin W.; Ono, Shigeaki Earth and Planetary Science Letters, Vol. 241, Issue 1-2 https://doi.org/10.1016/j.epsl.2005.10.014	journal	January 2006
Hidden spin polarization in inversion-symmetric bulk crystals Zhang, Xiuwen; Liu, Qihang; Luo, Jun-Wei Nature Physics, Vol. 10, Issue 5 https://doi.org/10.1038/nphys2933	journal	April 2014
Study of the Crystal Structures of New Buffer Materials Bi 1−x Y x O 1.5 Zhang, X. J.; Jin, W. T.; Hao, S. J. Journal of Superconductivity and Novel Magnetism, Vol. 23, Issue 6 https://doi.org/10.1007/s10948-009-0615-1	journal	January 2010
Structural and dynamical studies of δ-Bi2O3 oxide ion conductors Battle, P. D.; Catlow, C. R. A.; Heap, J. W. Journal of Solid State Chemistry, Vol. 63, Issue 1 https://doi.org/10.1016/0022-4596(86)90146-5	journal	June 1986
A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction Abraham, N. L.; Probert, M. I. J. Physical Review B, Vol. 73, Issue 22 https://doi.org/10.1103/PhysRevB.73.224104	journal	June 2006
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride Zhang, Xiuwen; Trimarchi, Giancarlo; Zunger, Alex Physical Review B, Vol. 79, Issue 9 https://doi.org/10.1103/PhysRevB.79.092102	journal	March 2009
Predicting stable stoichiometries of compounds via evolutionary global space-group optimization Trimarchi, Giancarlo; Freeman, Arthur J.; Zunger, Alex Physical Review B, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevB.80.092101	journal	September 2009

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Title: Structurally unstable $A^{III} {BiO}_{3}$ perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators