Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …

Machine learning models can provide fast and accurate predictions of material properties
but often lack transparency. Interpretability techniques can be used with black box solutions …

The controversial role of cation disorder in the extraordinarily low open-circuit voltage (VOC)
of the Cu2ZnSnS4 (CZTS) kesterite absorber is examined through a statistical treatment of …

Cluster expansion (CE) provides a general framework for first-principles-based theoretical
modeling of multicomponent materials with configurational disorder, which has achieved …

Cluster expansion (CE) is a powerful theoretical tool to study the configuration-dependent
properties of substitutionally disordered systems. Typically, a CE model is built by fitting a …

Perovskite-type oxynitrides have attracted a lot of research interest as emerging functional
materials with promising wide applications. The ordering of O/N anions in perovskite …

Computer simulations of alloys' properties often require calculations in a large space of
configurations in a supercell of the crystal structure. A common approach is to map density …

Perovskite-type metal oxynitrides are emerging functional materials with tunable
photocatalytic, dielectric and magnetic properties that may depend not only on the …

The cluster expansion method (CEM) is a widely used lattice-based technique in the study of
multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms …

The composition-and configuration-dependent bandgaps of pseudobinary Ga (As, Sb) are
examined by the cluster expansion method and statistical thermodynamics based on density …