Journal ArticleDOI
Robust Topological Nodal-Line Semimetals from Periodic Vacancies in Two-Dimensional Materials.
TLDR
In this paper, the authors show that two-dimensional (2D) materials can realize robust nodal lines (NLs) when vacancies are introduced on the lattice and propose an effective 2D model and a symmetry analysis to demonstrate that these NLs are topological and protected by a nonsymmorphic glide plane.Abstract:
A nodal-line semimetal (NLSM) is suppressed in the presence of spin-orbit coupling unless it is protected by a nonsymmorphic symmetry. We show that two-dimensional (2D) materials can realize robust NLSMs when vacancies are introduced on the lattice. As a case study we investigate borophene, a boron honeycomb-like sheet. While the Dirac cones of pristine borophene are shown to be gapped out by spin-orbit coupling and by magnetic exchange, robust nodal lines (NLs) emerge in the spectrum when selected atoms are removed. We propose an effective 2D model and a symmetry analysis to demonstrate that these NLs are topological and protected by a nonsymmorphic glide plane. Our findings offer a paradigm shift to the design of NLSMs: instead of searching for nonsymmorphic materials, robust NLSMs may be realized simply by removing atoms from ordinary symmorphic crystals.read more
Citations
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Journal ArticleDOI
Vacancy-engineered flat-band superconductivity in holey graphene
TL;DR: In this article , a bipartite lattice with chiral symmetry is known to host zero energy flat bands if the numbers of the two sublattices are different, and the authors demonstrate that this mechanism of producing flat bands can be realized on graphene by introducing periodic vacancies.
Journal ArticleDOI
Opposite Surface Stress Induced the Distinctly Different Contact Behaviors of Monolayer and Bilayer Borophene on Ag(111)
TL;DR: In this article , an exchange-transfer mechanism was proposed to understand the distinctively different behaviors of monolayer (ML) and bilayer (BL) borophene contacts on Ag(1 1 1) based on first-principles calculations.
Journal ArticleDOI
Symmetry-enforced nodal lines in the band structures of vacancy-engineered graphene
TL;DR: In this paper , the authors show that single-layer graphene with periodic vacancies can have a band structure containing nodal lines or nodal loops, opening the possibility of graphene-based electronic or spintronic devices with novel functionalities.
Journal ArticleDOI
Vacancy-engineered nodal-line semimetals
TL;DR: In this paper , the authors show that lattice engineering with periodic distributions of vacancies yields a hybrid type of nodal-line semimetals which possess symmetry-enforced nodal lines and accidental nodal line, with the latter endowed with an enhanced robustness to perturbations.
Journal ArticleDOI
Translational dependence of the geometry of metallic mono- and bilayers optimized at semi-ionic supports. The cases of Pd at γ-Al2O3(110), monoclinic ZrO2(001), and rutile TiO2(001).
A.A. Rybakov,Vladimir Alexandrovich Larin,Dmitrii N. Trubnikov,S. Todorova,Alexander V. Larin +4 more
TL;DR: In this article, a simplified computational scheme for "deposition" of a metallic (Pd) monolayer on semi-ionic supports is considered, where an arbitrary selection of the initial position of the deposited layer relative to the surface of the support cannot provide the best solution for an optimal atom-atom binding.
References
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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).
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 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).
Journal ArticleDOI
Spintronics: Fundamentals and applications
TL;DR: Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems as discussed by the authors, where the primary focus is on the basic physical principles underlying the generation of carrier spin polarization, spin dynamics, and spin-polarized transport.
Journal ArticleDOI
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
Xiangang Wan,Ari M. Turner,Ashvin Vishwanath,Ashvin Vishwanath,Sergey Y. Savrasov,Sergey Y. Savrasov +5 more
TL;DR: In this paper, the topological semimetal, a three-dimensional phase of a magnetic solid, is described and it may be realized in a class of pyrochlore iridates based on calculations using the LDA+U$ method.
Journal ArticleDOI
Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
TL;DR: In this article, the electronic structure of pyrochlore iridates was investigated using density functional theory, LDA+U method, and effective low energy models, and a remarkably rich phase diagram emerges on tuning the correlation strength U.
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