Informe del Rector 1988-1991

Informe del Luis González Cosío Elcoro, S.J., correspondiente al periodo 1988-1991, en el que se cuenta de la marcha de la universidad.ITESO, A.C

Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG

The embedded call to a special version of the web-based Bilbao Crystallographic Server tool k-SUBGROUPSMAG from within GSAS-II to form a list of all possible commensurate magnetic subgroups of a parent magnetic grey group is described. It facilitates the selection and refinement of the best commensurate magnetic structure model by having all the analysis tools including Rietveld refinement in one place as part of GSAS-II. It also provides the chosen magnetic space group as one of the 1421 possible standard Belov–Neronova–Smirnova forms or equivalent non-standard versions.This research was supported in part by the Advanced Photon Source; a DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory (contract No. DE-AC02-06CH11357). Luis Elcoro was supported by the Government of the Basque Country (Project No. IT1458-22)

Application of the induction procedure and the Smith Decomposition in the calculation and topological classification of electronic band structures in the 230 space groups

The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the restrictions that the symmetry imposes on the electronic band structures. In this work we apply two different approaches to characterize all types of bands in a solid by the analysis of the symmetry eigenvalues: the induction procedure and the Smith Decomposition method. The symmetry eigenvalues or irreps of any electronic band in a given space group can be expressed as the superposition of the eigenvalues of a relatively small number of building units (the \emph{basic} bands). These basic bands in all the space groups are obtained following a group-subgroup chain starting from P1. Once the whole set of basic bands are known in a space group, all other types of bands (trivial, strong topological or fragile topological) can be easily derived. In particular, we confirm previous calculations of the fragile root bands in all the space groups. Furthermore, we define an automorphism group of equivalences of the electronic bands which allows to define minimum subsets of, for instance, independent basic or fragile root bands.Comment: 17 pages, 0 figures 129 pages of Supplementary Materia

Compositional uniformity, domain patterning and the mechanism underlying nano-chessboard arrays

We propose that systems exhibiting compositional patterning at the nanoscale, so far assumed to be due to some kind of ordered phase segregation, can be understood instead in terms of coherent, single phase ordering of minority motifs, caused by some constrained drive for uniformity. The essential features of this type of arrangements can be reproduced using a superspace construction typical of uniformity-driven orderings, which only requires the knowledge of the modulation vectors observed in the diffraction patterns. The idea is discussed in terms of a simple two dimensional lattice-gas model that simulates a binary system in which the dilution of the minority component is favored. This simple model already exhibits a hierarchy of arrangements similar to the experimentally observed nano-chessboard and nano-diamond patterns, which are described as occupational modulated structures with two independent modulation wave vectors and simple step-like occupation modulation functions.Comment: Preprint. 11 pages, 11 figure

Hofstadter Topology with Real Space Invariants and Reentrant Projective Symmetries

Adding magnetic flux to a band structure breaks Bloch's theorem by realizing a projective representation of the translation group. The resulting Hofstadter spectrum encodes the non-perturbative response of the bands to flux. Depending on their topology, adding flux can enforce a bulk gap closing (a Hofstadter semimetal) or boundary state pumping (a Hofstadter topological insulator). In this work, we present a real-space classification of these Hofstadter phases. We give topological indices in terms of symmetry-protected Real Space Invariants (RSIs) which encode bulk and boundary responses of fragile topological states to flux. In fact, we find that the flux periodicity in tight-binding models causes the symmetries which are broken by the magnetic field to reenter at strong flux where they form projective point group representations. We completely classify the reentrant projective point groups and find that the Schur multipliers which define them are Arahanov-Bohm phases calculated along the bonds of the crystal. We find that a nontrivial Schur multiplier is enough to predict and protect the Hofstadter response with only zero-flux topology

Structure Determination of Two Modulated γ-Brass Structures in the Zn−Pd System through a (3 + 1)-Dimensional Space Description

The structure determination of two composite compounds in the Zn−Pd system with close relationships to the cubic γ-brass structure Zn11−δPd2+δ is reported. Their structures have been solved from single crystal X-ray diffraction data within a (3 + 1)-dimensional [(3 + 1)D] formalism. Zn75.7(7)Pd24.3 and Zn78.8(7)Pd21.2 crystallize with orthorhombic symmetry, superspace group Xmmm(00γ)0s0 (X = [(1/2,1/2,0,0); (0,1/2,1/2,1/2); (1/2,0,1/2,1/2)]), with the following lattice parameters, respectively: as = 12.929(3) Å, bs = 9.112(4) Å, cs = 2.5631(7) Å, q = 8/13 c* and Vs = 302.1(3) Å3 and as = 12.909(3) Å, bs = 9.115(3) Å, cs = 2.6052(6) Å, q = 11/18 c* and Vs = 306.4(2) Å3. Their structures may be considered as commensurate because they can be refined in the conventional 3D space groups (Cmce and Cmcm, respectively) using supercells, but they also refined within the (3 + 1)D formalism to residual factors R = 3.14% for 139 parameters and 1184 independent reflections for Zn75.7(7)Pd24.3 and R = 3.16% for 175 parameters and 1804 independent reflections for Zn78.8(7)Pd21.2. The use of the (3 + 1)D formalism improves the results of the refinement and leads to a better understanding of the complexity of the atomic arrangement through the various modulations (occupation waves and displacive waves). Our refinements emphasize a unique Pd/Zn occupancy modulation at the center of distorted icosahedra, a modulation which correlates with the distortion of these polyhedra

Fragile phases as affine monoids: Classification and material examples

Topological phases in electronic structures contain a new type of topology, called fragile, which can arise, for example, when an elementary band representation (atomic limit band) splits into a particular set of bands. For the first time, we obtain a complete classification of the fragile topological phases, which can be diagnosed by symmetry eigenvalues, to find an incredibly rich structure that far surpasses that of stable or strong topological states. We find and enumerate hundreds of thousands of different fragile topological phases diagnosed by symmetry eigenvalues, and we link the mathematical structure of these phases to that of affine monoids in mathematics. Furthermore, for the first time, we predict and calculate (hundreds of realistic) materials where fragile topological bands appear, and we showcase the very best ones

Double crystallographic groups and their representations on the Bilbao Crystallographic Server

A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic Server (http://www.cryst.ehu.es). The double crystallographic groups are required in the study of physical systems whose Hamiltonian includes spin-dependent terms. In the symmetry analysis of such systems, instead of the irreducible representations of the space groups, it is necessary to consider the single- and double-valued irreducible representations of the double space groups. The new section includes databases of symmetry operations (DGENPOS) and of irreducible representations of the double (point and space) groups (REPRESENTATIONS DPG and REPRESENTATIONS DSG). The tool DCOMPATIBILITY RELATIONS provides compatibility relations between the irreducible representations of double space groups at different k-vectors of the Brillouin zone when there is a group-subgroup relation between the corresponding little groups. The program DSITESYM implements the so-called site-symmetry approach, which establishes symmetry relations between localized and extended crystal states, using representations of the double groups. As an application of this approach, the program BANDREP calculates the band representations and the elementary band representations induced from any Wyckoff position of any of the 230 double space groups, giving information about the properties of these bands. Recently, the results of BANDREP have been extensively applied in the description and the search of topological insulators.Comment: 32 pages, 20 figures. Two extra figures and minor typo mistakes fixed. Published versio

Magnetic Topological Quantum Chemistry

For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has remained incomplete for the past 70 years, due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations of the 1,421 magnetic space groups (MSGs), which we have made freely accessible through tools on the Bilbao Crystallographic Server. We extend Topological Quantum Chemistry to the MSGs to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids - Magnetic Topological Quantum Chemistry (MTQC). Using MTQC, we derive the complete set of symmetry-based indicators of electronic band topology, for which we identify symmetry-respecting bulk and anomalous surface and hinge states.Comment: Final version, 10 pg main text + 184 pg appendix, 5 + 25 figure