Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense
grids of k points, which are essential to evaluate such quantities as the intrinsic anomalous …

Layered metal nitride halides MNX (M= Ti, Zr, Hf; X= Cl, Br, I) have two polymorphs,
including α-and β-forms, which have the FeOCl and SmSI structures, respectively. These …

The study of topological phases with unconventional bulk‐boundary correspondences and
nontrivial real Chern number has garnered significant attention in the topological states of …

We present a Mathematica program package MagneticTB, which can generate the tight-
binding model for arbitrary magnetic space group. The only input parameters in MagneticTB …

Materials design based on density functional theory (DFT) calculations is an emergent field
of great potential to accelerate the development and employment of novel materials …

Using density functional theory, we propose the (MnSb2Te4)·(Sb2Te3) n family of
stoichiometric van der Waals compounds that harbor multiple topologically nontrivial …

We have performed a computational screening of topological two-dimensional (2D)
materials from the Computational 2D Materials Database (C2DB) employing density …

All‐d Heuslers are a category of novel compounds combining versatile functionalities such
as caloric responses and spintronics with enhanced mechanical properties. Despite the …

Based on density functional theory calculations, we investigated two-dimensional in-plane
ordered MXenes (i-MXenes), focusing particularly on their magnetic properties. It has been …

We present an algorithm to determine topological invariants of inhomogeneous systems,
such as alloys, disordered crystals, or amorphous systems. Based on the kernel polynomial …