First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks

Park, Changwon; Kim, Sung Wng; Yoon, Mina

doi:10.1103/physrevlett.120.026401

Cited by 64 publications

(66 citation statements)

References 41 publications

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“…We have also pointed out the unique feature of topological electrides: the topological floating surface states. These features have not been found in previous works discussing on topological band structure in electrides [37,54,55]. In particular, in [54], the Dirac-type band degeneracy is discussed in the pseudo zero-dimensional electride Ca 3 Pb.…”

Section: Various Topological Electridescontrasting

confidence: 57%

Electrides as a New Platform of Topological Materials

et al. 2018

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Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be topological materials, and this new viewpoint of topology has opened a new horizon in material science. In this paper we find that electrides are suitable for achieving various topological phases, including topological insulating and topological semimetal phases. In the electrides, in which electrons serve as anions, the bands occupied by the anionic electrons lie near the Fermi level, because the anionic electrons are weakly bound by the lattice. This property of the electrides is favorable for achieving band inversions needed for topological phases, and thus the electrides are prone to topological phases. From such a point of view, we find many topological electrides, Y 2 C (nodal-line semimetal (NLS)), Sc 2 C (insulator with π Zak phase), Sr 2 Bi (NLS), HfBr (quantum spin Hall system), and LaBr (quantum anomalous Hall insulator), by using ab initio calculation. The close relationship between the electrides and the topological materials is useful in material science in both fields.

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Section: Various Topological Electridescontrasting

confidence: 57%

Electrides as a New Platform of Topological Materials

et al. 2018

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“…Although a number of metal rich materials have been found, only a few of them are electrides. For instance, rubidium and cesium form many stable metal-rich oxides, but only Cs 3 O was proposed to be an electride recently 18 . To make an electride, the crystal structure must provide notable crystal cavities to accommodate the excess electrons.…”

Section: Introductionmentioning

confidence: 99%

Ternary inorganic electrides with mixed bonding

et al. 2019

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A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li12Mg3Si4, NaBa2O and Ca5Ga2N4) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e − ). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, gives rise to a variety of geometries in anionic electrons, and rich physical phenomena such as ferromagnetism, superconductivity and metal-insulator transition. Our finding here bridges the gap between electrides found at ambient and high pressure conditions.

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“…Usually, researchers arbitrarily alter the elemental combinations of typical electrides but retain their crystal symmetry to extend for the new electrides, e.g., ABtype, A 2 B-type, and A 3 B-type (A = alkaline or rare earth elements, B = IV, V, VI, and VII elements) electrides. [24][25][26][27] Besides, many electrides (e.g., Li, 28 Na, 29 Mg, 30 C 31 , Na 2 He, 32 and Sr 5 P 3 33 ) have been found to reveal a generalized structure under pressure. 34 Depending on the dimensionality of the anionic electrons localizations, electrides can be classified into 0D, 1D, and 2D systems, 13,20,35,36 where the anionic electrons are either isolated or bonded with each other in the cage-like, channel-like, or layer-like voids.…”

Section: Introductionmentioning

confidence: 99%

Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification

Wan

Xiao

et al. 2018

npj Comput Mater

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Developing and understanding electron-rich electrides offers a promising opportunity for a variety of electronic and catalytic applications. Using a geometrical identification strategy, here we identify a new class of electride material, yttrium/scandium chlorides Y(Sc) x Cl y (y:x < 2). Anionic electrons are found in the metal octahedral framework topology. The diverse electronic dimensionality of these electrides is quantified explicitly by quasi-two-dimensional (2D) electrides for [YCl] + •e − and [ScCl] + •e − and one-dimensional (1D) electrides for [Y 2 Cl 3 ] + •e − , [Sc 7 Cl 10 ] + •e − , and [Sc 5 Cl 8 ] 2+ •2e − with divalent metal elements (Sc 2+ : 3d 1 and Y 2+ : 4d 1 ). The localized anionic electrons were confined within the inner-layer spaces, rather than inter-layer spaces that are observed in A 2 B-type 2D electrides, e.g. Ca 2 N. Moreover, when hydrogen atoms are introduced into the host structures to form YClH and Y 2 Cl 3 H, the generated phases transform to conventional ionic compounds but exhibited a surprising reduction of work function, arising from the increased Fermi level energy, contrary to the conventional electrides reported so far. Y 2 Cl 3 was experimentally confirmed to be a semiconductor with a band gap of 1.14 eV. These results may help to promote the rational design and discovery of new electride materials for further technological applications.npj Computational Materials (2018) 4:77 ; https://doi.

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First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks

Cited by 64 publications

References 41 publications

Electrides as a New Platform of Topological Materials

Electrides as a New Platform of Topological Materials

Ternary inorganic electrides with mixed bonding

Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification

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