Nanotechnology provides the ability to manipulate materials at the nanoscale within desired
properties and specific functions. This allows the material to be controlled and used in many …

Recognizing the bonding situations in chemical compounds is of fundamental interest for
materials design because this very knowledge allows us to understand the sheer existence …

This manuscript demonstrates ferroelectricity in B-substituted AlN thin films and a
complementary set of first-principles calculations to understand their structure-property …

First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …

Commercial design of a sustainable route for on-site production of ammonia represents a
potential economic and environmental breakthrough. In an analogous process to the …

This is the first book to present both classical and quantum-chemical approaches to
computational methods, incorporating the many new developments in this field from the last …

Here we present comprehensive results of theoretical analyses conducted with density
functional theory on the (110) texture orientations of the zincblende structures of 23 …

Motivated by an increasing demand for coherent data that can be used for selecting
materials with properties tailored for specific application requirements, we studied elastic …

We report systematic results from ab initio calculations with density functional theory on
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …

The current state-of-the-art in the growth, structure, and physicochemical properties of iron
nitride thin films is presented. First, different iron nitride phases are introduced based on …