Brillouin-zone database on the<i>Bilbao Crystallographic Server</i>

Aroyo, M. I.; Orobengoa, D.; Flor, G. de la; Taşci, Emre S.; Perez-Mato, J. M.; Wondratschek, H.

doi:10.1107/s205327331303091x

Cited by 140 publications

(157 citation statements)

References 5 publications

Supporting

Mentioning

154

Contrasting

Order By: Relevance

“…On the other hand, Aroyo et al [11] employs the reciprocal space group approach to organize k -vector data. In a nutshell, the concept of Wyckoff positions in space group types in direct space can be applied to categorize and distinguish the symmetry of k -vectors in reciprocal space.…”

Section: Of the International Tables Ofmentioning

confidence: 99%

“…Part of us recently outlined a computationally-friendly algorithm to transform basis vectors of the crystallographic conventional cell to the corresponding SC standard primitive cell [9], which therefore eases use of SC's definitions of distinctive BZ points and suggested band paths when starting from the crystallographic conventional cell. Secondly, the labels of distinctive BZ points differ in many cases between SC and the crystallographic convention used by 4 Cracknell et al (CDML) [10] and the Bilbao Crystallographic Server (BCS) [11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

“…If the band path is to reflect the symmetry of the crystal, one must consider the reciprocal space group of the crystal (G * ) that is isomorphic to one of the 73 symmorphic group types [11]. Therefore, in principle, band paths should be recommended for all possible BZ topologies with respect to reciprocal basis vectors for all 73 possible G * ; however, the number of types that need explicit treatment can be reduced.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Band structure diagram paths based on crystallography

Hinuma

Pizzi

Kumagai

et al. 2017

Computational Materials Science

612

398

View full text Add to dashboard Cite

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together with a recommended band path is indispensable for this task. The electronic band structure is typically sampled along a path within the first Brillouin zone including the surface in reciprocal space. Some points in reciprocal space have higher site symmetries and/or have higher constraints than other points regarding the electronic band structure and therefore are likely to be more important than other points. This work categorizes 2 points in reciprocal space according to their symmetry and provides recommended band paths that cover all special wavevector ( k -vector) points and lines necessarily and sufficiently. Points in reciprocal space are labeled such that there is no conflict with the crystallographic convention. The k -vector coefficients of labeled points, which are located at Brillouin zone face and edge centers as well as vertices, are derived based on a primitive cell compatible with the crystallographic convention, including those with axial ratio-dependent coordinates. Furthermore, we provide an open-source implementation of the algorithms within our SeeK-path python code, to allow researchers to obtain k -vector coefficients and recommended band paths in an automated fashion. Finally, we created a free online service to compute and visualise Brillouin Zone, labeled k -points and suggested band paths for any crystal structure, that we made available at http://www.materialscloud.org/tools/seekpath/ .

show abstract

Section: Of the International Tables Ofmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Band structure diagram paths based on crystallography

Hinuma

Pizzi

Kumagai

et al. 2017

Computational Materials Science

612

398

View full text Add to dashboard Cite

show abstract

“…Thus, TPs appear on highsymmetry lines in the BZ, where the little group of k is C 3v , whose elements are threefold rotation C 3 and 3 mirrors σ v , containing the C 3 axis, rotated by 120 deg relative to each other [22][23][24]. (We also find one notable exception from this rule given by space group 174 (C 1 3h ), where the interplay of time-reversal (TR) and mirror symmetry on the C 3 -symmetric line allows for both one-and twodimensional double group representations.)…”

Section: Classification Of Symmorphic Triple Pointsmentioning

confidence: 99%

Triple Point Topological Metals

et al. 2016

View full text Add to dashboard Cite

Topologically protected fermionic quasiparticles appear in metals, where band degeneracies occur at the Fermi level, dictated by the band structure topology. While in some metals these quasiparticles are direct analogues of elementary fermionic particles of the relativistic quantum field theory, other metals can have symmetries that give rise to quasiparticles, fundamentally different from those known in high-energy physics. Here, we report on a new type of topological quasiparticles-triple point fermions-realized in metals with symmorphic crystal structure, which host crossings of three bands in the vicinity of the Fermi level protected by point group symmetries. We find two topologically different types of triple point fermions, both distinct from any other topological quasiparticles reported to date. We provide examples of existing materials that host triple point fermions of both types and discuss a variety of physical phenomena associated with these quasiparticles, such as the occurrence of topological surface Fermi arcs, transport anomalies, and topological Lifshitz transitions.

show abstract

“…The band paths in the Brillouin zones are set based on the space-group type of the structure. 75 All of the martensitic phases of 13 SMAs do not show any imaginary modes Cu-Al-based SMAs are found in the form of ternary alloys incorporating Ni, 55 Mn, 56 Be, 57 and Zn. 5 Cu-Sn-based binary alloys also show the shape-memory effect for 74-91 at.% Cu.…”

Section: Smas Reported In Experimentsmentioning

confidence: 99%

First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Lee¹,

Ikeda²,

Tanaka³

2017

npj Comput Mater

View full text Add to dashboard Cite

Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D0 3 , and L2 1 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.

show abstract

Brillouin-zone database on theBilbao Crystallographic Server

Cited by 140 publications

References 5 publications

Band structure diagram paths based on crystallography

Band structure diagram paths based on crystallography

Triple Point Topological Metals

First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Contact Info

Product

Resources

About