scholarly journals A collection of magnetic structures with cif-like files as a database seed

2014 ◽  
Vol 70 (a1) ◽  
pp. C1369-C1369
Author(s):  
Samuel Gallego ◽  
J. Manuel Perez-Mato ◽  
Emre Tasci ◽  
Luis Elcoro ◽  
Mois Aroyo ◽  
...  
Keyword(s):  
Magnetic Moments ◽  
Parent Phase ◽  
Point Group ◽  
Original Data ◽  
Quantitative Information ◽  
Isotropy Subgroup ◽  
Magnetic Structures ◽  
Structure Description ◽  
Magnetic Symmetry ◽  
The Cost

We report the release within the Bilbao Crystallographic server [1] of a webpage providing detailed quantitative information on a representative set of published magnetic structures. Under the name of MAGNDATA (www.cryst.ehu.es/magndata) more than 140 entries are available. Each magnetic structure has been saved making use of magnetic symmetry, i.e. Shubnikov magnetic groups for commensurate structures, and magnetic superspace groups for incommensurate ones. This ensures a unified communication method and a robust and unambiguous description of both atomic positions and magnetic moments. The origin and main crystallographic axes of the parent phase are usually kept, with the cost of often using a non-standard setting for the magnetic symmetry. The magnetic point group is also given, so that the allowed macroscopic tensor properties can be derived. The fact that magnetic structures are being described according to various methods, often with ambiguous information, has forced an elaborate interpretation and transformation of the original data. For this purpose the freely available internet tools MAXMAGN [1] and ISODISTORT [2] have been our essential tools. Most of the analyzed structures happen to possess maximal magnetic symmetries within the constraints imposed by the magnetic propagation vector, and the relevant model could be derived in a straightforward manner using MAXMAGN [1]. In a few cases a lower symmetry is realized, but then it corresponded to one isotropy subgroup of one or several irreducible representations (irreps) of the paramagnetic grey space group, and ISODISTORT [2] could be applied to model the structure. Although the structure description is done using magnetic groups, the active irrep(s) are also given in most cases. The entries of the collection can be retrieved in a cif-like format, which is supported by internet tools as STRCONVERT [1] and ISOCIF [2], the visualization program VESTA [3], and some refinement programs (JANA2006, FULLPROF). Each entry also includes Vesta files that allow the visualization of a single magnetic unit cell.

MAGNDATA: towards a database of magnetic structures. I. The commensurate case

2016 ◽  
Vol 49 (5) ◽  
pp. 1750-1776 ◽  
Author(s):  
Samuel V. Gallego ◽  
J. Manuel Perez-Mato ◽  
Luis Elcoro ◽  
Emre S. Tasci ◽  
Robert M. Hanson ◽  
...  
Keyword(s):  
Magnetic Moments ◽  
Parent Phase ◽  
Point Group ◽  
Quantitative Information ◽  
Isotropy Subgroup ◽  
Published Data ◽  
Cell Orientation ◽  
Space Group ◽  
Magnetic Structures ◽  
Magnetic Symmetry

A free web page under the name MAGNDATA, which provides detailed quantitative information on more than 400 published magnetic structures, has been developed and is available at the Bilbao Crystallographic Server (http://www.cryst.ehu.es). It includes both commensurate and incommensurate structures. This first article is devoted to explaining the information available on commensurate magnetic structures. Each magnetic structure is described using magnetic symmetry, i.e. a magnetic space group (or Shubnikov group). This ensures a robust and unambiguous description of both atomic positions and magnetic moments within a common unique formalism. A non-standard setting of the magnetic space group is often used in order to keep the origin and unit-cell orientation of the paramagnetic phase, but a description in any desired setting is possible. Domain-related equivalent structures can also be downloaded. For each structure its magnetic point group is given, and the resulting constraints on any macroscopic tensor property of interest can be consulted. Any entry can be retrieved as a magCIF file, a file format under development by the International Union of Crystallography. An online visualization tool using Jmol is available, and the latest versions of VESTA and Jmol support the magCIF format, such that these programs can be used locally for visualization and analysis of any of the entries in the collection. The fact that magnetic structures are often reported without identifying their symmetry and/or with ambiguous information has in many cases forced a reinterpretation and transformation of the published data. Most of the structures in the collection possess a maximal magnetic symmetry within the constraints imposed by the magnetic propagation vector(s). When a lower symmetry is realized, it usually corresponds to an epikernel (isotropy subgroup) of one irreducible representation of the space group of the parent phase. Various examples of the structures present in this collection are discussed.

MAGNDATA: towards a database of magnetic structures. II. The incommensurate case

2016 ◽  
Vol 49 (6) ◽  
pp. 1941-1956 ◽  
Author(s):  
Samuel V. Gallego ◽  
J. Manuel Perez-Mato ◽  
Luis Elcoro ◽  
Emre S. Tasci ◽  
Robert M. Hanson ◽  
...  
Keyword(s):  
Magnetic Moments ◽  
Parent Phase ◽  
Point Group ◽  
Quantitative Information ◽  
Isotropy Subgroup ◽  
Group Symmetry ◽  
Published Data ◽  
Point Group Symmetry ◽  
Magnetic Structures ◽  
Incommensurate Structures

A free web page under the nameMAGNDATA, 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 ofMAGNDATA. 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 likeJmoland by analysis programs likeJANAandISODISTORT.

Magnetic symmetry in the Bilbao Crystallographic Server: a computer program to provide systematic absences of magnetic neutron diffraction

2012 ◽  
Vol 45 (6) ◽  
pp. 1236-1247 ◽  
Author(s):  
Samuel V. Gallego ◽  
Emre S. Tasci ◽  
Gemma de la Flor ◽  
J. Manuel Perez-Mato ◽  
Mois I. Aroyo
Keyword(s):  
Neutron Diffraction ◽  
Computer Program ◽  
Magnetic Moments ◽  
General Information ◽  
Resolving Power ◽  
Space Groups ◽  
Magnetic Structures ◽  
Starting Point ◽  
Magnetic Symmetry ◽  
Symmetry Operations

MAGNEXTis a new computer program available from the Bilbao Crystallographic Server (http://www.cryst.ehu.es) that provides symmetry-forced systematic absences or extinction rules of magnetic nonpolarized neutron diffraction. For any chosen Shubnikov magnetic space group, the program lists all systematic absences, and it can also be used to obtain the list of the magnetic space groups compatible with a particular set of observed systematic absences. Absences corresponding to specific ordering modes can be derived by introducing effective symmetry operations associated with them. Although systematic extinctions in neutron diffraction do not possess the strong symmetry-resolving power of those in nonmagnetic crystallography, they can be important for the determination of some magnetic structures. In addition,MAGNEXTprovides the symmetry-adapted form of the magnetic structure factor for different types of diffraction vectors, which can then be used to predict additional extinctions caused by some prevailing orientation of the atomic magnetic moments. This program, together with a database containing comprehensive general information on the symmetry operations and the Wyckoff positions of the 1651 magnetic space groups, is the starting point of a new section in the Bilbao Crystallographic Server devoted to magnetic symmetry and its applications.

scholarly journals Magnetic Option in Jana2006: A Unified Approach by Shubnikov (Super)space Groups

2014 ◽  
Vol 70 (a1) ◽  
pp. C520-C520
Author(s):  
Vaclav Petricek ◽  
Michal Dusek
Keyword(s):  
Parent Phase ◽  
Magnetic Scattering ◽  
Unified Approach ◽  
Space Groups ◽  
Magnetic Structures ◽  
Structure Factors ◽  
Generalized Symmetry ◽  
Magnetic Symmetry ◽  
Two Phases ◽  
Unified Description

The concept of Shubnikov (magnetic) symmetry becomes frequently used for description, solution and refinement of magnetic structures. Its growing importance is connected with the ease of application to various classes of magnetic structures having the translation periodicity identical, commensurate or incommensurate with the nuclear one. Recently generalized superspace approach [1] for incommensurately modulated magnetic structures allows for combination of nuclear and magnetic modulations. This unified description helps fully understand e.g. multiferroic phases. The program Jana2006 (http://jana.fzu.cz) combines the concept of Shubnikov (super)space groups with the representational analysis based on the decomposition of the magnetic configuration space into basis modes, which transform according to different physically irreducible representations (irreps) of the space group of the paramagnetic phase [2]. Moreover, Jana2006 can launch the recently developed program ISODISTORT [3] to obtain similar but more general analysis. The generalized symmetry concept facilitates data processing where symmetry related reflections for single crystal data can be merged and the list of generated reflections for powder data can be reduced to independent ones. Another benefit concerns calculation of magnetic structure factors, stability of refinement and logical way to describe twin domains. Unlike in the Fullproff program [6], Jana2006 can combine the nuclear and magnetic scattering internally without necessity to introduce two phases. It can also calculate magnetic structures with modulated parent phase where the modulation appears before the magnetic phase transition. The lecture shows manifold possibilities how to refine modulated magnetic structures from various experiments. Several recently solved magnetic structures will be presented.

Interface Electronic And Magnetic Structures Of Layered Fe In Contact With MgO

1991 ◽  
Vol 238 ◽  
Author(s):  
Young Keun Kim ◽  
Michael E. McHenry ◽  
Manuel P. Oliveria ◽  
Mark E. Eberhart
Keyword(s):  
First Principles ◽  
State Of The Art ◽  
Magnetic Moments ◽  
Magnetic Structures ◽  
Consistent Field ◽  
Structure Of Metal ◽  
Metal Ceramic ◽  
Layer Technique ◽  
Self Consistent Field ◽  
Ceramic Interfaces

ABSTRACTA model based on the state-of-the-art, first-principles layer Korringa-Kohn-Rostoker (LKKR) method has proven to be very effective in describing the electronic and magnetic structure of metal/ceramic interfaces. We have performed self-consistent field computations incorporating spin polarization both for Fe/MgO superlattice (bulk technique) and for MgO/Fe/MgO sandwich (layer technique) systems. Muffin-tin potentials were employed for both materials in our computations. Iron layer was embedded in MgO, the host material, to have a [110](100)Fe / [100](100)MgO contact configuration. A large enhancement of magnetic moments has been found at the interface.

scholarly journals Magnetic Transitions in the Co-Modified Mn2Sb System

Inorganics ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 113 ◽  
Author(s):  
Johanna Wilden ◽  
Andreas Hoser ◽  
Mamuka Chikovani ◽  
Jörg Perßon ◽  
Jörg Voigt ◽  
...  
Keyword(s):  
Phase Transition ◽  
Magnetic Moments ◽  
Induction Melting ◽  
Magnetic Structures ◽  
Co Substitution ◽  
First Order Phase Transition ◽  
Phase Transition Temperatures ◽  
Underlying Mechanisms ◽  
The Individual ◽  
First Order Phase

Mn2Sb is ferrimagnetic below its Curie temperature (TC) and passes through a spin flip transition with decreasing temperature. The Co substitution induces an additional first-order phase transition from the ferrimagnetic (FRI) to an antiferromagnetic (AFM) state. This phase transition is connected to a sizable magnetocaloric effect (MCE). To understand the underlying mechanisms, the temperature dependence of structural and magnetic changes was analyzed. At the same time, the influence of the Co substitution was explored. Three Mn2−xCoxSb (x = 0.1, 0.15, 0.2) compounds were synthesized by cold crucible induction melting. Neutron powder diffraction was performed to determine the magnetic structures and to obtain the individual magnetic moments on both symmetrically independent Mn sites. In combination with the temperature-dependent magnetization measurements, the magnetic phase transition temperatures were identified. In the low-temperature range, additional antiferromagnetic peaks were detected, which could be indexed with a propagation vector of (0 0 ½). In Mn1.9Co0.1Sb at 50 K and in Mn1.8Co0.2Sb at 200 K, a co-existence of the FRI and the AFM state was observed. The pure AFM state only occurs in Mn1.8Co0.2Sb at 50 K.

scholarly journals Embedding Undersampling Rotation Forest for Imbalanced Problem

2018 ◽  
Vol 2018 ◽  
pp. 1-15 ◽  
Author(s):  
Huaping Guo ◽  
Xiaoyu Diao ◽  
Hongbing Liu
Keyword(s):  
Imbalanced Data ◽  
Feature Space ◽  
Original Data ◽  
Training Set ◽  
Data Set ◽  
Minority Class ◽  
Rotation Forest ◽  
Novel Method ◽  
Individual Classifier ◽  
The Cost

Rotation Forest is an ensemble learning approach achieving better performance comparing to Bagging and Boosting through building accurate and diverse classifiers using rotated feature space. However, like other conventional classifiers, Rotation Forest does not work well on the imbalanced data which are characterized as having much less examples of one class (minority class) than the other (majority class), and the cost of misclassifying minority class examples is often much more expensive than the contrary cases. This paper proposes a novel method called Embedding Undersampling Rotation Forest (EURF) to handle this problem (1) sampling subsets from the majority class and learning a projection matrix from each subset and (2) obtaining training sets by projecting re-undersampling subsets of the original data set to new spaces defined by the matrices and constructing an individual classifier from each training set. For the first method, undersampling is to force the rotation matrix to better capture the features of the minority class without harming the diversity between individual classifiers. With respect to the second method, the undersampling technique aims to improve the performance of individual classifiers on the minority class. The experimental results show that EURF achieves significantly better performance comparing to other state-of-the-art methods.

Teaching the Hardy-Weinberg Equilibrium: A 5E Lesson Plan

2017 ◽  
Vol 79 (4) ◽  
pp. 288-293
Author(s):  
Mike U. Smith
Keyword(s):  
Young People ◽  
Lesson Plan ◽  
Original Data ◽  
Good Teaching ◽  
Weinberg Equilibrium ◽  
Hardy Weinberg Equilibrium ◽  
Basic Concepts ◽  
The Cost

In an earlier paper (Smith & Baldwin, 2015), we explained the basic concepts of the Hardy-Weinberg equilibrium (HWeq) principle needed for meaningful understanding and for good teaching, emphasizing distinctions that are sometimes ignored at the cost of coherent understanding, and identifying nine shortcomings of most available Hardy-Weinberg activities and problem sets. In the present paper, we provide a 5E lesson plan based on that analysis and designed to avoid the shortcomings identified, including providing original data and focusing on understanding and topics that are interesting and meaningful to young people.

scholarly journals Control of the noncollinear interlayer exchange coupling

2020 ◽  
Vol 6 (48) ◽  
pp. eabd8861
Author(s):  
Zachary R. Nunn ◽  
Claas Abert ◽  
Dieter Suess ◽  
Erol Girt
Keyword(s):  
Exchange Coupling ◽  
Magnetic Moments ◽  
Interlayer Exchange Coupling ◽  
Magnetic Structures ◽  
Spintronic Devices ◽  
Spacer Layer ◽  
Ferromagnetic Layers ◽  
Almost All ◽  
Interlayer Exchange ◽  
Coupling Angle

Interlayer exchange coupling in transition metal multilayers has been intensively studied for more than three decades and is incorporated into almost all spintronic devices. With the current spacer layers, only collinear magnetic alignment can be reliably achieved; however, controlling the coupling angle has the potential to markedly expand the use of interlayer exchange coupling. Here, we show that the coupling angle between the magnetic moments of two ferromagnetic layers can be precisely controlled by inserting a specially designed magnetic metallic spacer layer between them. The coupling angle is controlled solely by the composition of the spacer layer. Moreover, the biquadratic coupling strength, responsible for noncollinear alignment, is larger than that of current materials. These properties allow for the fabrication and study of not yet realized magnetic structures that have the potential to improve existing spintronic devices.

Sign in / Sign up

Export Citation Format

Share Document