Heusler alloys, discovered serendipitously at the beginning of the twentieth century, have
emerged in the twenty-first century as exciting materials for numerous remarkable functional …

The first-principles band theory paradigm has been a key player not only in the process of
discovering new classes of topologically interesting materials, but also for identifying salient …

Over the past decade, topological materials—in which the topology of electron bands in the
bulk material leads to robust, unconventional surface states and electromagnetism—have …

Topological electronic materials such as bismuth selenide, tantalum arsenide and sodium
bismuthide show unconventional linear response in the bulk, as well as anomalous gapless …

Spatial symmetries in crystals may be distinguished by whether they preserve the spatial
origin. Here we study spatial symmetries that translate the origin by a fraction of the lattice …

Chemists and material scientists have often focused on the properties of previously reported
compounds, but neglect numerous unreported but chemically plausible compounds that …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Although the richness of spatial symmetries has led to a rapidly expanding inventory of
possible topological crystalline (TC) phases of electrons, physical realizations have been …

Recently, topological insulator materials have been theoretically predicted and
experimentally observed in both 2D and 3D systems. We first review the basic models and …

The magnetostructural coupling between the structural and the magnetic transition has a
crucial role in magnetoresponsive effects in a martensitic-transition system. A combination of …