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 …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Over the past twenty-five years, mathematical concepts associated with geometric phases
have come to occupy a central place in our modern understanding of the physics of …

Using density functional theory and Monte Carlo calculations, we study the thickness
dependence of the magnetic and electronic properties of a van der Waals interlayer …

We present an open-source software package WannierTools, a tool for investigation of novel
topological materials. This code works in the tight-binding framework, which can be …

Abstract Two-dimensional (2D) materials have emerged as promising candidates for next-
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …

Topological materials discovery has evolved at a rapid pace over the past 15 years following
the identification of the first nonmagnetic topological insulators (TIs), topological crystalline …

Based on the ab initio calculations, we show that MoTe 2, in its low-temperature
orthorhombic structure characterized by an x-ray diffraction study at 100 K, realizes 4 type-II …

The realization of Weyl systems with the minimum nonzero number of Weyl points (WPs)
and full spin polarization remains challenging in topology physics and spintronic. In this …

We review recent theoretical progress in the understanding and prediction of novel
topological semimetals. Topological semimetals define a class of gapless electronic phases …