During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Accurate prediction of thermodynamic properties requires an extremely accurate
representation of the free-energy surface. Requirements are twofold—first, the inclusion of …

It has been predicted theoretically and indirectly confirmed experimentally that single-layer
Cr X 3 (X= Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI). In this …

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 …

Abstract The Atomic Cluster Expansion (ACE) provides a formally complete basis for the
local atomic environment. ACE is not limited to representing energies as a function of atomic …

The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on
highly converged density-functional-theory (DFT) calculations for the three prototype face …

Recently, spin-phonon coupling (SPC) has gained considerable attention especially in two-
dimensional (2D) materials. Herein, density-functional theory is used to investigate the SPC …

Traditionally, the Coulomb repulsion or Peierls instability causes the metal-insulator phase
transitions in strongly correlated quantum materials. In comparison, magnetic stress is …

We present a computationally efficient and general first-principles based method for spin-
lattice simulations for solids and clusters. The method is based on a coupling of atomistic …

Strain engineering provides the ability to control the ground states and associated phase
transition in epitaxial films. However, the systematic study of the intrinsic character and strain …