MAX phases are layered non-van der Waals materials made by stacking hexagonal layers
of transition metal (M), a group III–VI element (A), and carbon or nitrogen (X) with the …

The ferroelectric to paraelectric phase transition in LiTaO 3 and in pure as well as Mg-doped
LiNbO 3 is investigated theoretically by atomistic calculations in the framework of the density …

We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr 2 O 3.
Cr 2 O 3 is the prototypical linear ME material, in which an electric (magnetic) field induces a …

We present ab initio calculations of hidden magnetoelectric multipolar order in Cr 2 O 3 and
its iron-based analog, α-Fe 2 O 3. First, we discuss the connection between the order of such …

Thermoelectric materials play a vital role in the pursuit of a sustainable energy system by
allowing the conversion of waste heat to electric energy. Low thermal conductivity is …

Two-dimensional (2D) semiconductor materials offer a platform for unconventional
applications such as valleytronics, flexible nanoelectronics, and hosts of quantum emitters …

This paper reveals the structural, electronic and mechanical properties of a novel inorganic
graphenylene based on indium nitride (IGP-InN). The IGP-InN was characterized via density …

Precipitation strengthening is an effective approach in Mg alloys, and hence, it is worthwhile
investigating the properties of the Mg-containing intermetallics. In the present work, the …

The discovery of an efficient and cost-effective photovoltaic absorber is urgently needed to
meet global emission targets. Antimony-based materials have emerged as promising non …

Recent progress on the theoretical and experimental aspects of ternary superhydrides has
confirmed their potential to synthesize the most anticipated room-temperature …