Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Hardness can be defined microscopically as the combined resistance of chemical bonds in
a material to indentation. The current review presents three most popular microscopic …

Hardness and fracture toughness are some of the most important mechanical properties.
Here, we propose a simple model that uses only the elastic properties to calculate the …

Though extensively studied, hardness, defined as the resistance of a material to
deformation, still remains a challenging issue for a formal theoretical description due to its …

Ultra-high temperature ceramics (UHTCs) have played a significant role in fulfilling demands
for the thermal protection system (TPS) in the aerospace sector, however, a promising …

The exchange-correlation functionals of the generalized gradient approximation (GGA) are
still the most used for the calculations of the geometry and electronic structure of solids. The …

Compared to oxides, the nitrides are relatively unexplored, making them a promising
chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides …

We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …

Lattice dynamics of body-centered cubic (bcc) V b-VI b group transition metals (TM), and B 1-
type monocarbides and mononitrides of III b-VI b transition metals are studied by means of …

An effective computational scheme to calculate the complete set of independent elastic
constants as well as other structural parameters including bulk modulus, shear modulus …