Realization of predicted exotic materials: The burden of proof
Oleksandr I. Malyi,Oleksandr I. Malyi,Gustavo M. Dalpian,Gustavo M. Dalpian,Xingang Zhao,Zhi Wang,Alex Zunger +6 more
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TLDR
In this article, the authors illustrate how the use of the calculated total (electron + ion) energies of candidate structures can remove false-positive predicted topoloids from the list of likely realizable compounds, to the benefit of the much-cherished iterative process of theory-experiment materials discovery.About:
This article is published in Materials Today.The article was published on 2020-01-01 and is currently open access. It has received 31 citations till now. The article focuses on the topics: Symmetry breaking.read more
Citations
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Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
TL;DR: This work proposes an approach to determining the optimal U parameters for a given material by machine learning and uses the Bayesian optimization algorithm with an objective function formulated to reproduce the band structures produced by more accurate hybrid functionals.
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Understanding Doping of Quantum Materials.
Alex Zunger,Oleksandr I. Malyi +1 more
TL;DR: In this paper, the main concepts needed for a basic understanding of the doping phenomenology and indeed peculiarities in quantum materials from the perspective of condensed matter theory are discussed, with the hope of forging bridges to the chemists that have enabled the synthesis of some of the most interesting compounds in this field.
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Understanding doping of quantum materials
Alex Zunger,Oleksandr I. Malyi +1 more
TL;DR: The present review focuses on explaining the main concepts needed for a basic understanding of the doping phenomenology and indeed peculiarities in quantum materials from the perspective of condensed matter theory, with the hope of forging bridges to the chemists that have enabled the synthesis of some of the most interesting compounds in this field.
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The Role of Delocalized Chemical Bonding in Square-Net-Based Topological Semimetals
Sebastian Klemenz,Aurland K Hay,Samuel M. L. Teicher,Andreas Topp,Jennifer Cano,Leslie M. Schoop +5 more
TL;DR: In this article, the authors derive chemical rules based on atomic distances and chemical bond character, which predict topological materials in compounds that feature the structural motif of a square-net and identify over 300 potential new topological semimetals.
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False metals, real insulators, and degenerate gapped metals
Oleksandr I. Malyi,Alex Zunger +1 more
TL;DR: In this paper, the authors deal with a class of degenerate but gapped metals with the Fermi level inside the conduction band or valence band, yet there is an internal band gap between the principal band edges.
References
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Colloquium: Topological insulators
M. Z. Hasan,Charles L. Kane +1 more
TL;DR: In this paper, the theoretical foundation for topological insulators and superconductors is reviewed and recent experiments are described in which the signatures of topologically insulators have been observed.
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Topological insulators and superconductors
Xiao-Liang Qi,Shou-Cheng Zhang +1 more
TL;DR: Topological superconductors are new states of quantum matter which cannot be adiabatically connected to conventional insulators and semiconductors and are characterized by a full insulating gap in the bulk and gapless edge or surface states which are protected by time reversal symmetry.
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Quantum spin Hall effect in graphene
Charles L. Kane,Eugene J. Mele +1 more
TL;DR: Graphene is converted from an ideal two-dimensional semimetallic state to a quantum spin Hall insulator and the spin and charge conductances in these edge states are calculated and the effects of temperature, chemical potential, Rashba coupling, disorder, and symmetry breaking fields are discussed.
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Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
TL;DR: In this article, the quantum spin Hall (QSH) effect can be realized in mercury-cadmium telluride semiconductor quantum wells, a state of matter with topological properties distinct from those of conventional insulators.
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