Magnetism in two-dimensional (2D) van der Waals (vdW) materials has recently emerged as
one of the most promising areas in condensed matter research, with many exciting emerging …

Abstract 2D metal oxides have aroused increasing attention in the field of electronics and
optoelectronics due to their intriguing physical properties. In this review, an overview of …

We introduce the Computational 2D Materials Database (C2DB), which organises a variety
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …

Atomically thin materials such as graphene and monolayer transition metal dichalcogenides
(TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …

Semiconducting two-dimensional materials with chemical formula MoSi2X4 (X= N, P, or As)
are studied by means of atomistic ground-and excited-state first-principles simulations. Full …

Accurate prediction of band gap for new emerging materials is highly desirable for the
exploration of potential applications. The band gaps of bulk and monolayer TMDs (MoS2 …

We present a comprehensive first-principles study of the electronic structure of 51
semiconducting monolayer transition-metal dichalcogenides and-oxides in the 2H and 1T …

Layered semiconductors such as transition metal dichalcogenides (TMDs) offer endless
possibilities for designing modern photonic and optoelectronic components. However, their …