Seitz notation for symmetry operations of space groups

Литвин, Д. Б.; Kopský, V.

doi:10.1107/s010876731101378x

Cited by 11 publications

(11 citation statements)

References 7 publications

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“…A (Hahn, 2002); and (iv) using a generalized Seitz notation (Bradley & Cracknell, 1972), following the conventions proposed by Litvin (2011) and Litvin & Kopský (2011). A (Hahn, 2002); and (iv) using a generalized Seitz notation (Bradley & Cracknell, 1972), following the conventions proposed by Litvin (2011) and Litvin & Kopský (2011).…”

Section: Database Of Magnetic Space Groupsmentioning

confidence: 99%

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

Gallego¹,

Taşci²,

Flor³

et al. 2012

J Appl Crystallogr

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MAGNEXT is 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, MAGNEXT provides 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.

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Section: Database Of Magnetic Space Groupsmentioning

confidence: 99%

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

Gallego¹,

Taşci²,

Flor³

et al. 2012

J Appl Crystallogr

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“…In the primitive cell, there are four operations in the group: 1: (x,y,z); {2 001 |0,0,1/2}: (Àx,Ày,z+1/2); {m 100 |0,0,0}: (Àx,y,z); {m 010 |0,0,1/2}: (x,Ày,z+1/2), in standard Seitz notation {R|t}, where R represents a point operation and t is a translation vector. 27 On the basis of the space group symmetries, we list the symmetry elements in reciprocal (r) space as:…”

Section: Group-theory Analysis Of the Pst Existencementioning

confidence: 99%

Discovery Principles and Materials for Symmetry-Protected Persistent Spin Textures with Long Spin Lifetimes

Rondinelli

2020

Matter

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To design materials possessing high-quality persistent spin textures (PSTs), both the spin lifetime (t s) and portion of the Brillouin zone exhibiting the PST (S) require optimization. We find t s and S are optimal with moderate spin-orbit coupling (SOC) parameters. Furthermore, t s and S can be tuned by the magnitude of the BX 6 octahedral rotations in perovskite-derived materials, which governs the PST in a manner opposite to that from intrinsic SOC (D SOC), enabling discovery of optimal PST materials with strong SOC.

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“…where the indices l, m only go over non-zero D k il (g) and D k mj (g −1 ). Writing the real-space operator for g in Seitz notation [60] g r = S g α g ,…”

Section: Appendix A: Properties Of the Symmetrized Hamiltonianmentioning

confidence: 99%

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Gresch

Winkler

et al. 2018

Phys. Rev. Materials

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Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds, or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.

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Seitz notation for symmetry operations of space groups

Cited by 11 publications

References 7 publications

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

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

Discovery Principles and Materials for Symmetry-Protected Persistent Spin Textures with Long Spin Lifetimes

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

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