From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
Topological semimetals from first principles
We review recent theoretical progress in the understanding and prediction of novel
topological semimetals. Topological semimetals define a class of gapless electronic phases …
topological semimetals. Topological semimetals define a class of gapless electronic phases …
: A Topological Kagome Metal with a Superconducting Ground State
Recently discovered alongside its sister compounds KV 3 Sb 5 and RbV 3 Sb 5, CsV 3 Sb 5
crystallizes with an ideal kagome network of vanadium and antimonene layers separated by …
crystallizes with an ideal kagome network of vanadium and antimonene layers separated by …
Wannier90 as a community code: new features and applications
W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Enumeration and representation theory of spin space groups
Fundamental physical properties, such as phase transitions, electronic structures, and spin
excitations, in all magnetic ordered materials, were ultimately believed to rely on the …
excitations, in all magnetic ordered materials, were ultimately believed to rely on the …
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design
Abstract The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an
integrated infrastructure to accelerate materials discovery and design using density …
integrated infrastructure to accelerate materials discovery and design using density …
Intrinsic magnetic topological insulators in van der Waals layered MnBi2Te4-family materials
The interplay of magnetism and topology is a key research subject in condensed matter
physics, which offers great opportunities to explore emerging new physics, such as the …
physics, which offers great opportunities to explore emerging new physics, such as the …
All topological bands of all nonmagnetic stoichiometric materials
Topological quantum chemistry and symmetry-based indicators have facilitated large-scale
searches for materials with topological properties at the Fermi energy (EF). We report the …
searches for materials with topological properties at the Fermi energy (EF). We report the …
Softening of a flat phonon mode in the kagome ScV6Sn6
Geometrically frustrated kagome lattices are raising as novel platforms to engineer
correlated topological electron flat bands that are prominent to electronic instabilities. Here …
correlated topological electron flat bands that are prominent to electronic instabilities. Here …
High-throughput calculations of magnetic topological materials
The discoveries of intrinsically magnetic topological materials, including semimetals with a
large anomalous Hall effect and axion insulators,–, have directed fundamental research in …
large anomalous Hall effect and axion insulators,–, have directed fundamental research in …