The quest for nanoscaling has extended beyond traditional metal oxides (1-4) and metal
(0),(5) as exemplified by the huge development of “quantum dots” chalcogenide …

The appreciable progress has been achieved currently in the development of design
principles, synthesis, investigations and predictions of various groups of ultra …

Over the past decade, topological materials—in which the topology of electron bands in the
bulk material leads to robust, unconventional surface states and electromagnetism—have …

Based on density functional theory, we have systematically studied the structural stability,
mechanical properties and chemical bonding of the transition-metal borides M3B4 (M= Ti, V …

Two-dimensional (2D) transition-metal borides (TMBs) are especially expected to exhibit
excellent performance in various fields among electricity, superconductivity, magnetism …

The efficiency of a heterogeneous catalyst depends on the nature and the number of
catalytically active sites, but these are often inhomogeneous. One possible solution is to …

Using density functional theory, we show that the long-believed transition-metal tetraborides
(TB 4) of tungsten and molybdenum are in fact triborides (TB 3). This finding is supported by …

Metal–boron alloys contain a boron covalent framework providing typical high chemical,
mechanical, and thermal stability, which allows important applications, for example, for …

Computational materials discovery is a booming field of science, which helps in predicting
new unexpected materials with optimal combinations of various physical properties. Going …

We predict new tungsten borides, some of which are promising hard materials that are
expected to be stable in a wide range of conditions, according to the computed composition …