ID: 1705.00257

Two-dimensional boron on Pb (110) surface

April 30, 2017

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Conducting boron sheets formed by the reconstruction of the \alpha-boron (111) surface

July 1, 2013

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Maximilian Amsler, Silvana Botti, ... , Goedecker Stefan
Materials Science

Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified and carefully characterized in terms of structural and electronic properties. Our calculations predict the formation of a planar, mono-layer sheet at the surface, which is responsible for conductive surface states. Furthermore, the isolate...

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Experimental Realization of Two-Dimensional Boron Sheets

December 16, 2015

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Baojie Feng, Jin Zhang, Qing Zhong, Wenbin Li, Shuai Li, Hui Li, Peng Cheng, Sheng Meng, ... , Wu Kehui
Mesoscale and Nanoscale Phys...
Materials Science

Boron is the fifth element in the periodic table and possesses rich chemistry second only to carbon. A striking feature of boron is that B12 icosahedral cages occur as the building blocks in bulk boron and many boron compounds. This is in contrast to its neighboring element, carbon, which prefers 2D layered structure (graphite) in its bulk form. On the other hand, boron clusters of medium size have been predicted to be planar or quasi-planar, such as B12+ , B13+, B19-, B36, a...

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Unexpected Reconstruction of the alpha-Boron (111) Surface

September 9, 2014

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Xiang-Feng Zhou, Artem R. Oganov, Xi Shao, ... , Wang Hui-Tian
Materials Science

We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed (111)-I_R,(a) surface. For this reconstruction, every single interstitial boron atom forms bridges with the unique polar-covalent bonds between neighboring B_12 icosahedra, which perfectly meet the electron counting rule and are responsible fo...

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Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity

November 18, 2019

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Zhibin Gao, Mengyang Li, Jian-Sheng Wang
Materials Science
Mesoscale and Nanoscale Phys...
Atomic and Molecular Cluster...
Computational Physics

We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical borophenes. We find that super-B has a fascinating chemical bond environment consisting of standard sp, sp2 hybridizations, and delocalized five-center three-electron $\pi$ bond, called $\pi$(5c-3e). This particular electronic structure plays a pi...

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Integrated Plasmonics: Broadband Dirac Plasmons in Borophene

March 5, 2018

84% Match
Chao Lian, Shi-Qi Hu, Jin Zhang, Cai Cheng, Zhe Yuan, ... , Meng Sheng
Materials Science
Mesoscale and Nanoscale Phys...

The past decade has witnessed numerous discoveries of two-dimensional (2D) semimetals and insulators, whereas 2D metals are rarely identified. Borophene, a monolayer boron sheet, has recently emerged as a perfect 2D metal with unique structure and electronic properties. Here we study collective excitations in borophene, which exhibit two major plasmon modes with low damping rates extending from infrared to ultraviolet regime. The anisotropic 1D plasmon originates from electro...

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Hyperbolic plasmon modes in tilted Dirac cone phases of borophene

April 30, 2021

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Zahra Torbatian, Dino Novko, Reza Asgari
Materials Science
Optics

Hyperbolic materials are receiving significant attention due to their ability to support electromagnetic fields with arbitrarily high momenta and, hence, to achieve very strong light confinement. Here, based on first-principles calculations and many-body perturbation theory, we explore the characteristic of two-dimensional plasmon modes and its hyperbolic properties for two phases of single layer boron hosting tilted Dirac cone, namely, the $hr$-$sB$ and $8Pmmn$ borophene. In...

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Unusual phase transition of layer-stacked borophene under pressure

November 30, 2021

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Xiao-Ji Weng, QuanSheng Wu, Xi Shao, Oleg V. Yazyev, Xin-Ling He, Xiao Dong, Hui-Tian Wang, ... , Tian Yongjun
Materials Science
Computational Physics

The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublattice. First-principles calculations show that the stacked 8-Pmmn borophene is transformed into the fused three-dimensional borophene under pressure, being accompanied by the partially bond-breaking and bond-reforming. Strikingly, the fused 8-Pmmn borophene inherits the Dirac band dispersion resulting ...

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First-principles calculation study on the stabilities of the (100) and (111) surfaces of boron-doped diamond

August 28, 2020

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Le The Anh, Shota Iizuka, Yasuaki Einaga, Celine Catalan, ... , Tateyama Yoshitaka
Materials Science
Strongly Correlated Electron...

Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of the bare and H-terminated BDD(100) and (111) surfaces by using density functional theory (DFT). For the optimized structures, we performed STM image simulations based on Tersoff-Hamman scheme and calculations of the projected density of state...

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Tunning the tilt of a Dirac cone by atomic manipulations: application to 8Pmmn borophene

August 18, 2021

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Yasin Yekta, Hanif Hadipour, S. A. Jafari
Materials Science
Strongly Correlated Electron...

We decipher the microscopic mechanism of the formation of tilt in the two-dimensional Dirac cone of $8Pmmn$ borphene. In our ab-initio calculations, we identify relevant low-energy degrees of freedom on the $8Pmmn$ lattice and find that these atomic orbitals reside on an effective honeycomb lattice (inner sites), while the high-energy degrees of freedom reside on the rest of the $8Pmmn$ lattice (ridge sites). Integrating out the high-energy atomic orbitals, gives rise to rema...

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Design Principles and Physical Properties of Two-Dimensional Heterostructured Borides

February 15, 2022

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Alejandro Lopez-Bezanilla
Materials Science

Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thic...

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