Computer-Assisted Inverse Design of Inorganic Electrides

Zhang, Yunwei; Wang, Hui; Wang, Yanchao; Zhang, Lijun; Ma, Yanming

doi:10.1103/physrevx.7.011017

Cited by 113 publications

(132 citation statements)

References 67 publications

(53 reference statements)

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“…Another study based on the interstitial electron localization instead of total energy as the global variable function has generated 89 new inorganic binary electrides. 37 Considering the highly unstable nature of electrides, theoretical designs may suffer from the question mark if they can be grown experimentally. For example, the calculated thermodynamically stable Sr 2 P predicted in the previous study was later found to be metastable and a different structure was identified as the most stable phase by a genetic algorism search with first-principles calculations, which was further validated by experiments.…”

Section: Introductionmentioning

confidence: 99%

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

et al. 2019

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Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca 2 N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate completely different properties from Ca 2 N. For example, unusual fully spin-polarized zero-dimensional (0D) anionic electrons are shown in metal halides with MoS 2 -like structures; unique one-dimensional (1D) anionic electrons are confined within the tubes of the quasi-1D structures; a coexistence of magnetic and non-magnetic anionic electrons is found in ZrCl-like structures and a new ternary Ba 2 LiN with both 0D and 1D anionic electrons. These materials not only significantly increase the pool of experimentally synthesizable layered electrides but also are promising to be exfoliated into advanced 2D materials. ASSOCIATED CONTENT Supporting Information.This material is available free of charge via the Internet at http://pubs.acs.org." Basic structural, electronic and magnetic properties, as well as the distribution of anionic electrons of the 12 layered electrides

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Section: Introductionmentioning

confidence: 99%

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

et al. 2019

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“…The high specific capacity and suitable migration energy barrier suggest that 2D electride is a promising anode material for sodium ion batteries [26][27][28]. In addition, utilizing the powerful predictive ability of the first-principles calculations, many works [29][30][31][32] suggest abundant compounds to be 2D electride. Since the loosely bounded anionic electrons distributed in the free space, one may naturally ask the question: does the superconductivity exist in 2D electride?…”

Section: Introductionmentioning

confidence: 99%

Two dimensional superconductors in electrides

Guan

Liu

2017

New J. Phys.

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“…For example, a Mott-insulating phase has been reported in α-and β-Yb 5 Sb 3 [26], where the anionic electrons residing in zero-and one-dimensional interstitial regions manifest semiconducting conductivity and a Curietype magnetism due to localisation of the electron moment. Nevertheless, realisation of such properties in 2D or layered electrides has not yet been confirmed.High-throughput calculations have become a powerful tool for searching novel electrides, extending the number of possible candidates well beyond the formerly known materials [27][28][29][30]. Upon screening a database of the Materials Project [31], which includes first-principles data for a large set of known compounds, several layered electrides have been identified that feature both zero-and one-dimensional anionic electrons and may be promising candidates for advanced two-dimensional materials [32].…”

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confidence: 99%

Localised magnetism in 2D electrides

Badrtdinov

Nikolaev

2020

J. Mater. Chem. C

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In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr2 and La2Br5, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having demonstrated that conventional first-principles approaches are incapable of treating such non-atomic magnetic orbitals largely underestimating insulating band gaps, we construct effective electronic models in the basis of Wannier functions associated with the anionic states to unveil the microscopic mechanism underlying magnetism in these systems. Being confined at zero-dimensional cavities in the crystal structure, the anionic electrons will be shown to reveal an exotic duality of strong localisation like in d-and f -electron systems and large spatial extension inherent to delocalised atomic orbitals. While the former tends to stabilise a Mott-insulating state with localised magnetic moments, the latter results in direct exchange between neighbouring anionic electrons that dominates over antiferromagnetic superexchange interactions. On the basis of the derived spin models, we argue that any long-range magnetic order is prohibited in LaBr2 by Mermin-Wagner theorem, while intersite anisotropy in La2Br5 stabilises weakly coupled ferromagnetic chains along the monoclinic b axis. Our study shows that electride materials combining peculiar features of both localised and delocalised atomic states constitute a unique class of strongly correlated materials.Introduction. Electrides are a unique class of ionic materials, where the electron density is neither localised at any atomic orbital, nor fully delocalised like in metals. Instead, their electrons occupy interstitial regions formed by cavities in the crystal structure, where they act as anions [1, 2]. Materials with anionic electrons offer versatile functionalities, such as high electrical conductivity [3], ultra-low work functions [4], and non-linear optical responses [5], ranging their applications as electron emitters [6], battery anodes [7], and agent catalysts [8].Their physical properties are in large part determined by topology of the voids confining anionic electrons. In 2003, Matsuishi et al [9] demonstrated the first inorganic material [Ca 24 Al 28 O 64 ] +4 ·4e − stable at room temperature, which shows the high density of anionic electrons trapped in the crystallographic cages, forming a quasizero-dimensional electride with high electronic conductivity due to tunnelling through the cages [10, 11]. Recently, a novel layered electride [Ca 2 N] + ·e − has been reported, where owing to a highly delocalised nature the quasi-two-dimensional anionic electrons confined in the interlayer regions display an extreme electron mobility and long mean scattering time [12, 13]. Later on, strong localisation of anionic electrons has been observed in a layered transition-metal hypocarbide [Y 2 C] 2+ ·2e − with the quasi-two-dimensional anionic electrons in the interlayer spaces [14, 15]. Finally, it was shown that Ca 2 N can be exfoliated into two-dimensional...

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Computer-Assisted Inverse Design of Inorganic Electrides

Cited by 113 publications

References 67 publications

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

Two dimensional superconductors in electrides

Localised magnetism in 2D electrides

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