Journal ArticleDOI
MAGNDATA: towards a database of magnetic structures. I. The commensurate case
Samuel V. Gallego,J. Manuel Perez-Mato,Luis Elcoro,Emre Tasci,Robert M. Hanson,Koichi Momma,Mois I. Aroyo,Gotzon Madariaga +7 more
TLDR
A free web page under the name MAGNDATA, which provides detailed quantitative information on more than 400 published magnetic structures, has been made available at the Bilbao Crystallographic Server (http://www.cryst.ehu.es).Abstract:
A free web page under the name MAGNDATA, which provides detailed quantitative information on more than 400 published magnetic structures, has been made available at the Bilbao Crystallographic Server (http://www.cryst.ehu.es). It includes both commensurate and incommensurate structures. In the first article in this series, the information available on commensurate magnetic structures was presented [Gallego, Perez-Mato, Elcoro, Tasci, Hanson, Momma, Aroyo & Madariaga (2016). J. Appl. Cryst. 49, 1750–1776]. In this second article, the subset of the database devoted to incommensurate magnetic structures is discussed. These structures are described using magnetic superspace groups, i.e. a direct extension of the non-magnetic superspace groups, which is the standard approach in the description of aperiodic crystals. The use of magnetic superspace symmetry ensures a robust and unambiguous description of both atomic positions and magnetic moments within a common unique formalism. The point-group symmetry of each structure is derived from its magnetic superspace group, and any macroscopic tensor property of interest governed by this point-group symmetry can be retrieved through direct links to other programs of the Bilbao Crystallographic Server. The fact that incommensurate magnetic structures are often reported with ambiguous or incomplete information has made it impossible to include in this collection a good number of the published structures which were initially considered. However, as a proof of concept, the published data of about 30 structures have been re-interpreted and transformed, and together with ten structures where the superspace formalism was directly employed, they form this section of MAGNDATA. The relevant symmetry of most of the structures could be identified with an epikernel or isotropy subgroup of one irreducible representation of the space group of the parent phase, but in some cases several irreducible representations are active. Any entry of the collection can be visualized using the online tools available on the Bilbao server or can be retrieved as a magCIF file, a file format under development by the International Union of Crystallography. These CIF-like files are supported by visualization programs like Jmol and by analysis programs like JANA and ISODISTORT.read more
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Journal ArticleDOI
High-throughput calculations of magnetic topological materials
Yuanfeng Xu,Luis Elcoro,Zhida Song,Benjamin J. Wieder,Benjamin J. Wieder,Benjamin J. Wieder,Maia G. Vergniory,Maia G. Vergniory,Nicolas Regnault,Nicolas Regnault,Yulin Chen,Claudia Felser,Claudia Felser,B. Andrei Bernevig,B. Andrei Bernevig,B. Andrei Bernevig +15 more
TL;DR: A high-throughput search for magnetic topological materials based on first-principles calculations is performed and several materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magneticSemimetals.
Journal ArticleDOI
Strong and fragile topological Dirac semimetals with higher-order Fermi arcs.
Benjamin J. Wieder,Zhijun Wang,Jennifer Cano,Xi Dai,Leslie M. Schoop,Barry Bradlyn,Barry Bradlyn,B. Andrei Bernevig,B. Andrei Bernevig,B. Andrei Bernevig +9 more
TL;DR: In this paper, a spinful model of an s-d-hybridized quadrupole insulator (QI) was introduced and a rigorous nested Jackiw-Rebbi formulation of QIs and HOFA states was developed.
Journal ArticleDOI
Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
TL;DR: This work uses an efficient representation of allowed band structures to obtain a systematic description of several basic properties of free electrons in all MSGs in three dimensions, as well as in the 528 magnetic layer groups relevant to two-dimensional magnetic materials.
Journal ArticleDOI
Structure and topology of band structures in the 1651 magnetic space groups
TL;DR: In this paper, the authors used an efficient representation of allowed band structures to obtain a systematic description of several basic properties of free electrons in all MSGs in three dimensions, as well as in the 528 magnetic layer groups relevant to two-dimensional magnetic materials.
Journal ArticleDOI
Crystal time-reversal symmetry breaking and spontaneous Hall effect in collinear antiferromagnets.
Libor Šmejkal,Libor Šmejkal,Libor Šmejkal,Rafael González-Hernández,Rafael González-Hernández,Tomas Jungwirth,Tomas Jungwirth,Jairo Sinova,Jairo Sinova +8 more
TL;DR: It is illustrated that accounting for the full magnetization density distribution instead of the simplified spin structure sheds new light on symmetry breaking phenomena in magnets and opens an alternative avenue toward low-dissipation nanoelectronics.
References
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Journal ArticleDOI
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Koichi Momma,Fujio Izumi +1 more
TL;DR: VESTA has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external morphology of crystals, and an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures.
Journal ArticleDOI
Recent advances in magnetic structure determination by neutron powder diffraction
TL;DR: In this article, the main formulas governing the analysis of the Bragg magnetic scattering are summarized and shortly discussed and the method of profile fitting without a structural model to get precise integrated intensities and refine the propagation vector(s) of the magnetic structure is discussed.
Journal ArticleDOI
Crystallographic Computing System JANA2006: General features
TL;DR: JANA2006 as discussed by the authors is a widely used program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crystal/ powder diffraction or on electron diffraction.
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