Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
Xiang-Feng Zhou,Xiang-Feng Zhou,Xiao Dong,Xiao Dong,Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Qiang Zhu,Yongjun Tian,Hui-Tian Wang,Hui-Tian Wang +10 more
TLDR
In this paper, a novel 2D boron structure with nonzero thickness was proposed based on an ab initio evolutionary structure search, which is considerably lower in energy than the recently proposed $\ensuremath{\alpha}$-sheet structure and its analogues.Abstract:
It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two-dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on an ab initio evolutionary structure search, a novel 2D boron structure with nonzero thickness, which is considerably, by $50\text{ }\text{ }\mathrm{meV}/\mathrm{atom}$, lower in energy than the recently proposed $\ensuremath{\alpha}$-sheet structure and its analogues. In particular, this phase is identified for the first time to have a distorted Dirac cone, after graphene and silicene the third elemental material with massless Dirac fermions. The buckling and coupling between the two sublattices not only enhance the energetic stability, but also are the key factors for the emergence of the distorted Dirac cone.read more
Citations
More filters
Journal ArticleDOI
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
Andrew J. Mannix,Andrew J. Mannix,Xiang-Feng Zhou,Xiang-Feng Zhou,Brian Kiraly,Brian Kiraly,Joshua D. Wood,Diego Alducin,Benjamin D. Myers,Xiaolong Liu,Brandon Fisher,Ulises Santiago,Jeffrey R. Guest,Miguel Jose Yacaman,Arturo Ponce,Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Mark C. Hersam,Nathan P. Guisinger +19 more
TL;DR: At Atomic-scale characterization, supported by theoretical calculations, revealed structures reminiscent of fused boron clusters with multiple scales of anisotropic, out-of-plane buckling that are consistent with predictions of a highly an isotropic, 2D metal.
Journal ArticleDOI
Experimental realization of two-dimensional boron sheets
Baojie Feng,Jin Zhang,Qing Zhong,Wenbin Li,Shuai Li,Hui Li,Peng Cheng,Sheng Meng,Lan Chen,Kehui Wu +9 more
TL;DR: Experimental work is presented showing that two-dimensional boron sheets can be grown epitaxially on a Ag(111) substrate and density functional theory simulations agree well with experiments, and indicate that both sheets are planar without obvious vertical undulations.
Journal ArticleDOI
Rise of silicene: A competitive 2D material
Jijun Zhao,Hongsheng Liu,Zhi-Ming Yu,Ruge Quhe,Ruge Quhe,Si Zhou,Yangyang Wang,Cheng-Cheng Liu,Hongxia Zhong,Nannan Han,Jing Lu,Yugui Yao,Kehui Wu +12 more
TL;DR: In this paper, a comprehensive review of all the important theoretical and experimental advances on silicene to date, from the basic theory of intrinsic properties, experimental synthesis and characterization, modulation of physical properties by modifications, and finally to device explorations is presented.
Journal ArticleDOI
Synthesis and chemistry of elemental 2D materials
Andrew J. Mannix,Andrew J. Mannix,Brian Kiraly,Brian Kiraly,Mark C. Hersam,Nathan P. Guisinger +5 more
TL;DR: A review of recent progress and current challenges in the synthesis and stabilization of elemental 2D materials can be found in this article, with a focus on topical species with peculiar properties and properties.
Journal ArticleDOI
Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones.
Zhenhai Wang,Xiang-Feng Zhou,Xiaoming Zhang,Qiang Zhu,Huafeng Dong,Mingwen Zhao,Artem R. Oganov +6 more
TL;DR: The electronic structure of phagraphene has distorted Dirac cones, which are lower in energy than most of the predicted 2D carbon allotropes due to its sp(2)-binding features and density of atomic packing comparable to graphene.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more